PubChemLite - Schembl4940000 (C22H29N5O2S)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1CCCNS(=O)(=O)C)C3CCCC4=C3N=CC=C4

InChI

InChI=1S/C22H29N5O2S/c1-26(20-12-5-8-17-9-6-13-23-22(17)20)16-21-25-18-10-3-4-11-19(18)27(21)15-7-14-24-30(2,28)29/h3-4,6,9-11,13,20,24H,5,7-8,12,14-16H2,1-2H3

InChIKey

ZQVYUNVTADQXEW-UHFFFAOYSA-N

Compound name

N-[3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]methanesulfonamide

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]+	428.21148	201.1
[M+Na]+	450.19342	207.6
[M-H]-	426.19692	206.4
[M+NH4]+	445.23802	211.2
[M+K]+	466.16736	202.0
[M+H-H2O]+	410.20146	191.3
[M+HCOO]-	472.20240	214.4
[M+CH3COO]-	486.21805	209.2
[M+Na-2H]-	448.17887	205.2
[M]+	427.20365	205.7
[M]-	427.20475	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.21148

201.1

[M+Na]+

450.19342

207.6

[M-H]-

426.19692

206.4

[M+NH4]+

445.23802

211.2

[M+K]+

466.16736

202.0

[M+H-H2O]+

410.20146

191.3

[M+HCOO]-

472.20240

214.4

[M+CH3COO]-

486.21805

209.2

[M+Na-2H]-

448.17887

205.2

[M]+

427.20365

205.7

[M]-

427.20475

205.7

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

Schembl4940000

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe