PubChemLite - Chembl77664 (C30H25N7O9)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC3=CC(=CC(=C3)C(=O)O)C(=O)NC(CC(=O)O)C(=O)O)N=C1CC4=NC5=C(N4)C=C(C=C5)C(=O)N

InChI

InChI=1S/C30H25N7O9/c1-37-22-10-14(3-5-19(22)35-24(37)12-23-33-18-4-2-13(26(31)40)9-20(18)34-23)27(41)32-17-7-15(6-16(8-17)29(43)44)28(42)36-21(30(45)46)11-25(38)39/h2-10,21H,11-12H2,1H3,(H2,31,40)(H,32,41)(H,33,34)(H,36,42)(H,38,39)(H,43,44)(H,45,46)

InChIKey

LCAMXRUOUDUOPH-UHFFFAOYSA-N

Compound name

2-[[3-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-5-carboxybenzoyl]amino]butanedioic 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]+	628.17868	230.1
[M+Na]+	650.16062	235.9
[M-H]-	626.16412	229.0
[M+NH4]+	645.20522	233.1
[M+K]+	666.13456	230.6
[M+H-H2O]+	610.16866	209.7
[M+HCOO]-	672.16960	234.6
[M+CH3COO]-	686.18525	238.3
[M+Na-2H]-	648.14607	240.1
[M]+	627.17085	263.0
[M]-	627.17195	263.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.17868

230.1

[M+Na]+

650.16062

235.9

[M-H]-

626.16412

229.0

[M+NH4]+

645.20522

233.1

[M+K]+

666.13456

230.6

[M+H-H2O]+

610.16866

209.7

[M+HCOO]-

672.16960

234.6

[M+CH3COO]-

686.18525

238.3

[M+Na-2H]-

648.14607

240.1

[M]+

627.17085

263.0

[M]-

627.17195

263.0

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

Chembl77664

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe