PubChemLite - Chembl80925 (C29H25N7O9S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CC(=O)NS(=O)(=O)C3=CC=CC=C3C(=O)O)C(=O)O)N=C1CC4=NC5=C(N4)C=C(C=C5)C(=O)N

InChI

InChI=1S/C29H25N7O9S/c1-36-21-11-15(7-9-18(21)33-24(36)13-23-31-17-8-6-14(26(30)38)10-19(17)32-23)27(39)34-20(29(42)43)12-25(37)35-46(44,45)22-5-3-2-4-16(22)28(40)41/h2-11,20H,12-13H2,1H3,(H2,30,38)(H,31,32)(H,34,39)(H,35,37)(H,40,41)(H,42,43)

InChIKey

RZOBPPLHBXPNFB-UHFFFAOYSA-N

Compound name

2-[[3-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-carboxypropanoyl]sulfamoyl]benzoic 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]+	648.15071	229.8
[M+Na]+	670.13265	238.1
[M-H]-	646.13615	229.3
[M+NH4]+	665.17725	233.7
[M+K]+	686.10659	230.8
[M+H-H2O]+	630.14069	210.2
[M+HCOO]-	692.14163	235.2
[M+CH3COO]-	706.15728	238.9
[M+Na-2H]-	668.11810	238.4
[M]+	647.14288	265.4
[M]-	647.14398	265.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.15071

229.8

[M+Na]+

670.13265

238.1

[M-H]-

646.13615

229.3

[M+NH4]+

665.17725

233.7

[M+K]+

686.10659

230.8

[M+H-H2O]+

630.14069

210.2

[M+HCOO]-

692.14163

235.2

[M+CH3COO]-

706.15728

238.9

[M+Na-2H]-

668.11810

238.4

[M]+

647.14288

265.4

[M]-

647.14398

265.4

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

Chembl80925

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe