Metabolite O-Desmethylcarvedilol

Name
O-Desmethylcarvedilol
Description
Not Available
Structure
Synonyms
Not Available
UNII
W0HIU4LI95
CAS number
Not Available
Weight
Average: 392.4477
Monoisotopic: 392.173607266
Chemical Formula
C23H24N2O4
InChI Key
XAUKPPPYYOKVQJ-UHFFFAOYSA-N
InChI
InChI=1S/C23H24N2O4/c26-16(14-24-12-13-28-21-10-4-3-9-20(21)27)15-29-22-11-5-8-19-23(22)17-6-1-2-7-18(17)25-19/h1-11,16,24-27H,12-15H2
IUPAC Name
2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenol
SMILES
OC(CNCCOC1=CC=CC=C1O)COC1=CC=CC2=C1C1=CC=CC=C1N2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01q9-2910000000-2909d279b1eaa73bf0e0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0193000000-5e4d5646aea58a57a861
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2922000000-d242cfe9d5fe7bf0072a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w30-1896000000-eaff11e306d9ac11f6d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1901000000-fbd33fd7b61e48663364
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-2b0066481f04c5d27930
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05gl-3921000000-b88468b8c6606802bc9f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.3097361
predicted
DarkChem Lite v0.1.0
[M-H]-181.03505
predicted
DeepCCS 1.0 (2019)
[M+H]+194.1285361
predicted
DarkChem Lite v0.1.0
[M+H]+183.39305
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.5056361
predicted
DarkChem Lite v0.1.0
[M+Na]+190.64844
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013949
ChemSpider
137205
ChEBI
175128
ChEMBL
CHEMBL2440861
Predicted Properties
PropertyValueSource
Water Solubility0.01 mg/mLALOGPS
logP3.45ALOGPS
logP3.04Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.99Chemaxon
pKa (Strongest Basic)8.72Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area86.74 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity111.16 m3·mol-1Chemaxon
Polarizability43.33 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon