CID 169502176

Verapamil metabolite pr-22

Structural Information

Molecular Formula
C25H34N2O4
SMILES
CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)O
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
InChIKey
VAUMWVGUBVPENJ-UHFFFAOYSA-N
Compound name
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-hydroxy-4-methoxyphenyl)-2-propan-2-ylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

426.25186 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.259136 208.6
[M+Na]+ 449.241078 214.5
[M-H]- 425.244584 211.9
[M+NH4]+ 444.285683 216.6
[M+K]+ 465.215018 210.1
[M+H-H2O]+ 409.249120 193.4
[M+HCOO]- 471.250061 223.5
[M+CH3COO]- 485.265711 239.6
[M+Na-2H]- 447.226526 207.3
[M]+ 426.25131142 208.8
[M]- 426.25240858 208.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.