PubChemLite - Gallopamil (C28H40N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC

InChI

InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3

InChIKey

XQLWNAFCTODIRK-UHFFFAOYSA-N

Compound name

5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	485.30101	220.3
[M+Na]+	507.28295	226.0
[M-H]-	483.28645	225.8
[M+NH4]+	502.32755	227.4
[M+K]+	523.25689	223.9
[M+H-H2O]+	467.29099	204.2
[M+HCOO]-	529.29193	236.2
[M+CH3COO]-	543.30758	255.3
[M+Na-2H]-	505.26840	217.2
[M]+	484.29318	225.8
[M]-	484.29428	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.30101

220.3

[M+Na]+

507.28295

226.0

[M-H]-

483.28645

225.8

[M+NH4]+

502.32755

227.4

[M+K]+

523.25689

223.9

[M+H-H2O]+

467.29099

204.2

[M+HCOO]-

529.29193

236.2

[M+CH3COO]-

543.30758

255.3

[M+Na-2H]-

505.26840

217.2

[M]+

484.29318

225.8

[M]-

484.29428

225.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Gallopamil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe