Metabolite O-Desmethylverapamil (D-702)

Name
O-Desmethylverapamil (D-702)
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 440.575
Monoisotopic: 440.26750765
Chemical Formula
C26H36N2O4
InChI Key
OAAPYTCHFIIVON-UHFFFAOYSA-N
InChI
InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-24(31-5)25(17-21)32-6)13-7-14-28(3)15-12-20-8-10-23(30-4)22(29)16-20/h8-11,16-17,19,29H,7,12-15H2,1-6H3
IUPAC Name
2-(3,4-dimethoxyphenyl)-5-{[2-(3-hydroxy-4-methoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
SMILES
COC1=C(O)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0007-6896300000-58f7a61a50f3b7247ea5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1022900000-399d7200ffd324ae8ace
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0040900000-1041723e676cbebfe55f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9552200000-81b1b088618886b482d2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-1495800000-ad557cae18a14b0fe4ba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2941100000-3b6cdc18eec8bfd08cae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxs-0329100000-ecac2624998af83df2bc
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-229.8748078
predicted
DarkChem Lite v0.1.0
[M-H]-209.27916
predicted
DeepCCS 1.0 (2019)
[M+H]+230.2049078
predicted
DarkChem Lite v0.1.0
[M+H]+211.63716
predicted
DeepCCS 1.0 (2019)
[M+Na]+230.1132078
predicted
DarkChem Lite v0.1.0
[M+Na]+217.84865
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013961
ChemSpider
35032779
ChEBI
175551
Predicted Properties
PropertyValueSource
Water Solubility0.00862 mg/mLALOGPS
logP4.57ALOGPS
logP4.41Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)10.27Chemaxon
pKa (Strongest Basic)9.44Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area74.95 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity128.17 m3·mol-1Chemaxon
Polarizability50.8 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon