PubChemLite - Schembl4118372 (C30H29N5O4S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCCS(=O)(=O)O)N=C2C4=CC5=NC=C(N=C5C=C4)C6=CC=CC=C6

InChI

InChI=1S/C30H29N5O4S/c36-30(31-15-16-40(37,38)39)22-12-14-28-26(18-22)34-29(35(28)23-9-5-2-6-10-23)21-11-13-24-25(17-21)32-19-27(33-24)20-7-3-1-4-8-20/h1,3-4,7-8,11-14,17-19,23H,2,5-6,9-10,15-16H2,(H,31,36)(H,37,38,39)

InChIKey

GSBNUVZTRXXSIG-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]ethanesulfonic acid

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]+	556.20131	228.2
[M+Na]+	578.18325	233.5
[M-H]-	554.18675	235.7
[M+NH4]+	573.22785	229.3
[M+K]+	594.15719	225.6
[M+H-H2O]+	538.19129	216.5
[M+HCOO]-	600.19223	234.9
[M+CH3COO]-	614.20788	232.7
[M+Na-2H]-	576.16870	230.4
[M]+	555.19348	228.8
[M]-	555.19458	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.20131

228.2

[M+Na]+

578.18325

233.5

[M-H]-

554.18675

235.7

[M+NH4]+

573.22785

229.3

[M+K]+

594.15719

225.6

[M+H-H2O]+

538.19129

216.5

[M+HCOO]-

600.19223

234.9

[M+CH3COO]-

614.20788

232.7

[M+Na-2H]-

576.16870

230.4

[M]+

555.19348

228.8

[M]-

555.19458

228.8

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

Schembl4118372

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe