Metabolite Verapamil metabolite PR-25

Name

Verapamil metabolite PR-25

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8XRR2EZX43

CAS number

Not Available

Weight

Average: 276.374
Monoisotopic: 276.183778022

Chemical Formula

C₁₆H₂₄N₂O₂

InChI Key

VNRFDZGJCSCHFU-UHFFFAOYSA-N

InChI

InChI=1S/C16H24N2O2/c1-12(2)16(11-17,8-5-9-18-3)13-6-7-14(19)15(10-13)20-4/h6-7,10,12,18-19H,5,8-9H2,1-4H3

IUPAC Name

2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-(propan-2-yl)pentanenitrile

SMILES

CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ba-1290000000-ad675e707a183c77ffdc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0190000000-10ea955874642d50ca93
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9200000000-e8e71fc0c88ddf88d93d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0790000000-74d92a84a9b24e63e3f4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-005c-9840000000-de63a3fa8d683ae226bc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05n0-1930000000-9eda05cc2e989a553040

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.69649	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.05449	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.14763	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties