PubChemLite - Chembl205060 (C28H29N5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC(=O)NS(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H29N5O4S/c1-20(2)16-17-31-23-13-7-6-12-22(23)29-26(31)18-32-24-14-8-9-15-25(24)33(28(32)35)19-27(34)30-38(36,37)21-10-4-3-5-11-21/h3-15,20H,16-19H2,1-2H3,(H,30,34)

InChIKey

WUYOGRBZSRAAGD-UHFFFAOYSA-N

Compound name

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

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]+	532.20131	229.8
[M+Na]+	554.18325	239.0
[M-H]-	530.18675	238.3
[M+NH4]+	549.22785	235.7
[M+K]+	570.15719	232.3
[M+H-H2O]+	514.19129	220.5
[M+HCOO]-	576.19223	243.2
[M+CH3COO]-	590.20788	237.2
[M+Na-2H]-	552.16870	229.8
[M]+	531.19348	239.5
[M]-	531.19458	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.20131

229.8

[M+Na]+

554.18325

239.0

[M-H]-

530.18675

238.3

[M+NH4]+

549.22785

235.7

[M+K]+

570.15719

232.3

[M+H-H2O]+

514.19129

220.5

[M+HCOO]-

576.19223

243.2

[M+CH3COO]-

590.20788

237.2

[M+Na-2H]-

552.16870

229.8

[M]+

531.19348

239.5

[M]-

531.19458

239.5

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

Chembl205060

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe