Metabolite Verapamil metabolite D-715 (PR-22)

Name

Verapamil metabolite D-715 (PR-22)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 426.5485
Monoisotopic: 426.251857586

Chemical Formula

C₂₅H₃₄N₂O₄

InChI Key

VAUMWVGUBVPENJ-UHFFFAOYSA-N

InChI

InChI=1S/C25H34N2O4/c1-18(2)25(17-26,20-8-10-22(29-3)21(28)16-20)12-6-13-27-14-11-19-7-9-23(30-4)24(15-19)31-5/h7-10,15-16,18,27-28H,6,11-14H2,1-5H3

IUPAC Name

5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(3-hydroxy-4-methoxyphenyl)-2-(propan-2-yl)pentanenitrile

SMILES

COC1=C(O)C=C(C=C1)C(CCCNCCC1=CC(OC)=C(OC)C=C1)(C#N)C(C)C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0004900000-6d2eed102d21801592f8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0236900000-0948b80466cdabc6cb7e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-0192100000-38d08581b4881e99b741
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0174-0329100000-a37e09a5d2270e881dc3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0699-0963100000-512d93efddc2eafdcd60
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004r-0129100000-f297081e3b0ebcaff6ee

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	202.84732	predicted	DeepCCS 1.0 (2019)
[M+H]+	205.20532	predicted	DeepCCS 1.0 (2019)
[M+Na]+	211.84465	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties