PubChemLite - Verapamil (C27H38N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3

InChIKey

SGTNSNPWRIOYBX-UHFFFAOYSA-N

Compound name

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	455.29045	210.1
[M+Na]+	477.27239	220.2
[M+NH4]+	472.31699	211.9
[M+K]+	493.24633	210.6
[M-H]-	453.27589	205.8
[M+Na-2H]-	475.25784	212.3
[M]+	454.28262	209.5
[M]-	454.28372	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.29045

210.1

[M+Na]+

477.27239

220.2

[M+NH4]+

472.31699

211.9

[M+K]+

493.24633

210.6

[M-H]-

453.27589

205.8

[M+Na-2H]-

475.25784

212.3

[M]+

454.28262

209.5

[M]-

454.28372

209.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Verapamil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe