Metabolite Verapamil metabolite D-620

Name
Verapamil metabolite D-620
Description
Not Available
Structure
Synonyms
Not Available
UNII
1HT7NT1N2O
CAS number
Not Available
Weight
Average: 276.374
Monoisotopic: 276.183778022
Chemical Formula
C16H24N2O2
InChI Key
UCWOSFAANAZHKR-UHFFFAOYSA-N
InChI
InChI=1S/C16H24N2O2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9,17H2,1-4H3
IUPAC Name
5-amino-2-(3,4-dimethoxyphenyl)-2-(propan-2-yl)pentanenitrile
SMILES
COC1=C(OC)C=C(C=C1)C(CCCN)(C#N)C(C)C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1190000000-78aee19700e5d954e8c1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0290000000-4986c5014ede796321bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udr-0490000000-b36a45cc7c9118d107aa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001l-9620000000-c92009e5642dab489893
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxv-2690000000-8b49b0e459085632ef07
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9460000000-a98d09c83b0dc90c55c0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-166.10014
predicted
DeepCCS 1.0 (2019)
[M+H]+168.45815
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.55128
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0245728
ChemSpider
141913
Predicted Properties
PropertyValueSource
Water Solubility0.0244 mg/mLALOGPS
logP2.57ALOGPS
logP2.53Chemaxon
logS-4ALOGPS
pKa (Strongest Basic)10.2Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area68.27 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity80.28 m3·mol-1Chemaxon
Polarizability31.85 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon