Metabolite N,O-Didesmethylvenlafaxine

Name
N,O-Didesmethylvenlafaxine
Description
Not Available
Structure
Synonyms
Not Available
UNII
DYW3W9739Y
CAS number
Not Available
Weight
Average: 249.3486
Monoisotopic: 249.172878985
Chemical Formula
C15H23NO2
InChI Key
MMSWXJSQCAEDLK-UHFFFAOYSA-N
InChI
InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
IUPAC Name
4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol
SMILES
[H]N(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9110000000-cbd10b1dd6d4905b23e7
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0090000000-18b0ff9f4effb427c850
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0f89-0690000000-76320180caa85165ea30
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0900000000-972812599a864da2c2d6
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0900000000-71e0dd0536493974cab3
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001l-0900000000-128aee8e6952b29a0c04
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0090000000-53bef76e53f1bb71dc48
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0090000000-a2152632c4f5d9dd0fdc
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0f89-0190000000-14f268c2233e093057be
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0kai-0930000000-492c20d8ef104c812bc4
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a59-0900000000-270526729348694faec5
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0900000000-49d9cecee89a0891f2a4
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-1900000000-98ff40e65ce934d72ad7
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0090000000-f48491c9fc80a5afefe2
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0ue9-0190000000-fd853c2050c38ad4402e
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0kai-0940000000-15959e593351a407bd4c
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a59-0900000000-e5e2cf0da0edf47ab09a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a59-1900000000-8094ea6607b59d8d36b9
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-1900000000-1e5db5ab45ceb1c314da
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0090000000-b79dbb6b27e563ee2ea2
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a59-1900000000-8c1a84719601c639b002
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a4i-1900000000-2c7fcf1e0cd0e3ae7efe
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a4i-3900000000-d8e6b467e5938b34b1b0
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0ue9-0090000000-f3282b05b689e7960a4d
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0f89-0390000000-b58c589e765f78cff46a
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-001i-0290000000-6616e75fa89760962df5
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-008a-0690000000-4372db8274770e788446
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00dj-0910000000-953d0b5f41835f260d73
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-1900000000-48a1dd837b77fd025f8e
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-2900000000-733c138e045a9df2d53d
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-4900000000-8e96c0580bb2a77f1a67
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03y0-0090000000-3970b39bc691fd831632
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-0390000000-2fc8dd5c44083034a3b6
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-1940000000-3c87c1e0f7d7f841da77
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-2900000000-64761e6a8849e51085bc
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-3900000000-5c7ee585bbcf241b0943
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-5900000000-06106336f1958e4ed90e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2090000000-f73d41d21072550a5873
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-156feec79467428b5d80
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-4590000000-5eb9ad693e63f7fa794b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-4e5f3d8c93ee970d2452
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-3910000000-9627f7136cc3b326a367
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-8930000000-06ef5b880b1e05fd7b41
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-166.8112616
predicted
DarkChem Lite v0.1.0
[M-H]-159.40529
predicted
DeepCCS 1.0 (2019)
[M+H]+167.8325616
predicted
DarkChem Lite v0.1.0
[M+H]+161.76329
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.2853616
predicted
DarkChem Lite v0.1.0
[M+Na]+167.85645
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060852
ChemSpider
2693701
ChEBI
83529
Predicted Properties
PropertyValueSource
Water Solubility0.297 mg/mLALOGPS
logP2.08ALOGPS
logP1.74Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.29Chemaxon
pKa (Strongest Basic)9.57Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area52.49 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity73.25 m3·mol-1Chemaxon
Polarizability28.62 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon