PubChemLite - Chembl310192 (C30H27N7O9S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H27N7O9S/c1-37-22-12-16(8-10-19(22)34-25(37)14-24-32-18-9-7-15(27(31)39)11-20(18)33-24)28(40)35-21(29(41)42)13-26(38)36-47(44,45)23-6-4-3-5-17(23)30(43)46-2/h3-12,21H,13-14H2,1-2H3,(H2,31,39)(H,32,33)(H,35,40)(H,36,38)(H,41,42)

InChIKey

QPQXBRNNVVOEQP-UHFFFAOYSA-N

Compound name

2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic 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]+	662.16638	232.3
[M+Na]+	684.14832	240.7
[M-H]-	660.15182	231.9
[M+NH4]+	679.19292	236.2
[M+K]+	700.12226	232.6
[M+H-H2O]+	644.15636	212.8
[M+HCOO]-	706.15730	237.7
[M+CH3COO]-	720.17295	271.3
[M+Na-2H]-	682.13377	241.0
[M]+	661.15855	268.1
[M]-	661.15965	268.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.16638

232.3

[M+Na]+

684.14832

240.7

[M-H]-

660.15182

231.9

[M+NH4]+

679.19292

236.2

[M+K]+

700.12226

232.6

[M+H-H2O]+

644.15636

212.8

[M+HCOO]-

706.15730

237.7

[M+CH3COO]-

720.17295

271.3

[M+Na-2H]-

682.13377

241.0

[M]+

661.15855

268.1

[M]-

661.15965

268.1

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

Chembl310192

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe