Metabolite 3-OH-maprotiline

Name
3-OH-maprotiline
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 293.41
Monoisotopic: 293.177964365
Chemical Formula
C20H23NO
InChI Key
XEIQDMGVTYYHBG-UHFFFAOYSA-N
InChI
InChI=1S/C20H23NO/c1-21-12-4-10-20-11-9-15(16-5-2-3-6-18(16)20)17-8-7-14(22)13-19(17)20/h2-3,5-8,13,15,21-22H,4,9-12H2,1H3
IUPAC Name
1-[3-(methylamino)propyl]tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-4-ol
SMILES
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C12C3=C([H])C([H])=C([H])C([H])=C3C([H])(C3=C([H])C([H])=C(O)C([H])=C13)C([H])([H])C2([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0090000000-9001bb1107e4190f1c65
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-b8d891032f53b9cf3d84
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1090000000-5c2976446a0e091b9ea7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-c9cf68aa9bb4f206388a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3190000000-77d2d0c966447ce14426
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-0090000000-b1c2278ba7ecb0dba2db
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.98802
predicted
DeepCCS 1.0 (2019)
[M+H]+176.88344
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.85066
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00169 mg/mLALOGPS
logP4.51ALOGPS
logP3.23Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)9.95Chemaxon
pKa (Strongest Basic)10.67Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area32.26 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity101.28 m3·mol-1Chemaxon
Polarizability34.52 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon