PubChemLite - Chembl307059 (C30H26N6O9)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CC3=CC(=C(C=C3)C(=O)O)OCC(=O)O)C(=O)O)N=C1CC4=NC5=C(N4)C=C(C=C5)C(=O)N

InChI

InChI=1S/C30H26N6O9/c1-36-22-11-16(4-7-19(22)34-25(36)12-24-32-18-6-3-15(27(31)39)10-20(18)33-24)28(40)35-21(30(43)44)8-14-2-5-17(29(41)42)23(9-14)45-13-26(37)38/h2-7,9-11,21H,8,12-13H2,1H3,(H2,31,39)(H,32,33)(H,35,40)(H,37,38)(H,41,42)(H,43,44)

InChIKey

LGMVBXYITWNQFO-UHFFFAOYSA-N

Compound name

4-[2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-2-carboxyethyl]-2-(carboxymethoxy)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]+	615.18343	227.3
[M+Na]+	637.16537	233.9
[M-H]-	613.16887	225.6
[M+NH4]+	632.20997	230.1
[M+K]+	653.13931	227.4
[M+H-H2O]+	597.17341	207.3
[M+HCOO]-	659.17435	231.7
[M+CH3COO]-	673.19000	263.0
[M+Na-2H]-	635.15082	234.7
[M]+	614.17560	256.8
[M]-	614.17670	256.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.18343

227.3

[M+Na]+

637.16537

233.9

[M-H]-

613.16887

225.6

[M+NH4]+

632.20997

230.1

[M+K]+

653.13931

227.4

[M+H-H2O]+

597.17341

207.3

[M+HCOO]-

659.17435

231.7

[M+CH3COO]-

673.19000

263.0

[M+Na-2H]-

635.15082

234.7

[M]+

614.17560

256.8

[M]-

614.17670

256.8

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

Chembl307059

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe