Norverapamil (C26H36N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3

InChIKey

UPKQNCPKPOLASS-UHFFFAOYSA-N

Compound name

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-propan-2-ylpentanenitrile

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]+	441.274796	211.5
[M+Na]+	463.256738	217.4
[M-H]-	439.260244	215.8
[M+NH4]+	458.301343	219.5
[M+K]+	479.230678	213.4
[M+H-H2O]+	423.264780	195.8
[M+HCOO]-	485.265721	227.4
[M+CH3COO]-	499.281371	244.3
[M+Na-2H]-	461.242186	210.2
[M]+	440.26697142	213.6
[M]-	440.26806858	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.274796

211.5

[M+Na]+

463.256738

217.4

[M-H]-

439.260244

215.8

[M+NH4]+

458.301343

219.5

[M+K]+

479.230678

213.4

[M+H-H2O]+

423.264780

195.8

[M+HCOO]-

485.265721

227.4

[M+CH3COO]-

499.281371

244.3

[M+Na-2H]-

461.242186

210.2

[M]+

440.26697142

213.6

[M]-

440.26806858

213.6

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

Norverapamil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe