PubChemLite - Chembl425938 (C23H27N5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC(=O)NS(=O)(=O)C

InChI

InChI=1S/C23H27N5O4S/c1-16(2)12-13-26-18-9-5-4-8-17(18)24-21(26)14-27-19-10-6-7-11-20(19)28(23(27)30)15-22(29)25-33(3,31)32/h4-11,16H,12-15H2,1-3H3,(H,25,29)

InChIKey

JEVLACRSBVBHHC-UHFFFAOYSA-N

Compound name

2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]-N-methylsulfonylacetamide

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]+	470.18566	215.2
[M+Na]+	492.16760	225.6
[M-H]-	468.17110	220.9
[M+NH4]+	487.21220	224.3
[M+K]+	508.14154	219.9
[M+H-H2O]+	452.17564	207.3
[M+HCOO]-	514.17658	229.0
[M+CH3COO]-	528.19223	235.4
[M+Na-2H]-	490.15305	215.1
[M]+	469.17783	226.0
[M]-	469.17893	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.18566

215.2

[M+Na]+

492.16760

225.6

[M-H]-

468.17110

220.9

[M+NH4]+

487.21220

224.3

[M+K]+

508.14154

219.9

[M+H-H2O]+

452.17564

207.3

[M+HCOO]-

514.17658

229.0

[M+CH3COO]-

528.19223

235.4

[M+Na-2H]-

490.15305

215.1

[M]+

469.17783

226.0

[M]-

469.17893

226.0

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

Chembl425938

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe