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]+ 427.25914 208.6
[M+Na]+ 449.24108 214.5
[M-H]- 425.24458 211.9
[M+NH4]+ 444.28568 216.6
[M+K]+ 465.21502 210.1
[M+H-H2O]+ 409.24912 193.4
[M+HCOO]- 471.25006 223.5
[M+CH3COO]- 485.26571 239.6
[M+Na-2H]- 447.22653 207.3
[M]+ 426.25131 208.8
[M]- 426.25241 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.