CID 131750721

O-desmethylverapamil (d-702)

Structural Information

Molecular Formula
C26H36N2O4
SMILES
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)O)(C#N)C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-24(31-5)25(17-21)32-6)13-7-14-28(3)15-12-20-8-10-23(30-4)22(29)16-20/h8-11,16-17,19,29H,7,12-15H2,1-6H3
InChIKey
OAAPYTCHFIIVON-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

440.26752 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.274796 212.2
[M+Na]+ 463.256738 217.8
[M-H]- 439.260244 216.6
[M+NH4]+ 458.301343 220.1
[M+K]+ 479.230678 214.4
[M+H-H2O]+ 423.264780 196.7
[M+HCOO]- 485.265721 227.2
[M+CH3COO]- 499.281371 245.0
[M+Na-2H]- 461.242186 209.8
[M]+ 440.26697142 213.8
[M]- 440.26806858 213.8
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

patents stripe