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

1
Patents

440.26752 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.27480 212.2
[M+Na]+ 463.25674 217.8
[M-H]- 439.26024 216.6
[M+NH4]+ 458.30134 220.1
[M+K]+ 479.23068 214.4
[M+H-H2O]+ 423.26478 196.7
[M+HCOO]- 485.26572 227.2
[M+CH3COO]- 499.28137 245.0
[M+Na-2H]- 461.24219 209.8
[M]+ 440.26697 213.8
[M]- 440.26807 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

No literature data available for this compound.

Patent stripe

patents stripe