CID 65832

Devapamil

Structural Information

Molecular Formula
C26H36N2O3
SMILES
CC(C)C(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3
InChIKey
VMVKIDPOEOLUFS-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-5-[2-(3-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

23
References

553
Patents

424.27258 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.279856 209.5
[M+Na]+ 447.261798 215.0
[M-H]- 423.265304 214.8
[M+NH4]+ 442.306403 218.5
[M+K]+ 463.235738 211.2
[M+H-H2O]+ 407.269840 193.6
[M+HCOO]- 469.270781 225.7
[M+CH3COO]- 483.286431 244.2
[M+Na-2H]- 445.247246 207.9
[M]+ 424.27203142 211.1
[M]- 424.27312858 211.1
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