CID 2520

Verapamil

Structural Information

Molecular Formula
C27H38N2O4
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

compound 2d structure
9
Annotation Hits

21120
References

134405
Patents

454.28317 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.29045 215.0
[M+Na]+ 477.27239 220.6
[M-H]- 453.27589 220.4
[M+NH4]+ 472.31699 223.1
[M+K]+ 493.24633 217.6
[M+H-H2O]+ 437.28043 199.0
[M+HCOO]- 499.28137 231.0
[M+CH3COO]- 513.29702 249.7
[M+Na-2H]- 475.25784 212.6
[M]+ 454.28262 218.6
[M]- 454.28372 218.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.