Metabolite O-Desmethylverapamil (D-703)

Name
O-Desmethylverapamil (D-703)
Description
Not Available
Structure
Synonyms
Not Available
UNII
5Y85567OK6
CAS number
Not Available
Weight
Average: 440.575
Monoisotopic: 440.26750765
Chemical Formula
C26H36N2O4
InChI Key
WLKVZSXOMGNZLB-UHFFFAOYSA-N
InChI
InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-10-22(29)24(17-21)31-5)13-7-14-28(3)15-12-20-8-11-23(30-4)25(16-20)32-6/h8-11,16-17,19,29H,7,12-15H2,1-6H3
IUPAC Name
5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(4-hydroxy-3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile
SMILES
COC1=C(O)C=CC(=C1)C(CCCN(C)CCC1=CC(OC)=C(OC)C=C1)(C#N)C(C)C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0k97-4491100000-8f48234ef2ccfb67b52f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0011900000-4f1bd673184d6911c170
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0010900000-2352f3726dbd5551f6e6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-0391100000-230d4eaa44b583ae6822
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0329500000-d0c4859f76644afbdf0f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016u-0960200000-b73df49e368965183ca6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0349100000-c8db8d72e3f95b8ca04d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-222.0511078
predicted
DarkChem Lite v0.1.0
[M-H]-205.36464
predicted
DeepCCS 1.0 (2019)
[M+H]+222.8222078
predicted
DarkChem Lite v0.1.0
[M+H]+207.72264
predicted
DeepCCS 1.0 (2019)
[M+Na]+222.4060078
predicted
DarkChem Lite v0.1.0
[M+Na]+213.89464
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014246
ChemSpider
543555
ChEBI
175552
Predicted Properties
PropertyValueSource
Water Solubility0.00783 mg/mLALOGPS
logP4.57ALOGPS
logP4.4Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.12Chemaxon
pKa (Strongest Basic)9.48Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area74.95 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity128.17 m3·mol-1Chemaxon
Polarizability49.55 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon