PubChemLite - Chembl312220 (C28H24N6O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H24N6O6/c1-34-22-12-16(26(36)33-21(28(39)40)10-14-3-2-4-17(9-14)27(37)38)6-8-19(22)32-24(34)13-23-30-18-7-5-15(25(29)35)11-20(18)31-23/h2-9,11-12,21H,10,13H2,1H3,(H2,29,35)(H,30,31)(H,33,36)(H,37,38)(H,39,40)

InChIKey

ZTTNFWCFWNXNFY-UHFFFAOYSA-N

Compound name

3-[2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-2-carboxyethyl]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]+	541.18298	220.8
[M+Na]+	563.16492	225.4
[M-H]-	539.16842	225.9
[M+NH4]+	558.20952	222.3
[M+K]+	579.13886	221.1
[M+H-H2O]+	523.17296	211.5
[M+HCOO]-	585.17390	233.7
[M+CH3COO]-	599.18955	250.2
[M+Na-2H]-	561.15037	218.2
[M]+	540.17515	223.7
[M]-	540.17625	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.18298

220.8

[M+Na]+

563.16492

225.4

[M-H]-

539.16842

225.9

[M+NH4]+

558.20952

222.3

[M+K]+

579.13886

221.1

[M+H-H2O]+

523.17296

211.5

[M+HCOO]-

585.17390

233.7

[M+CH3COO]-

599.18955

250.2

[M+Na-2H]-

561.15037

218.2

[M]+

540.17515

223.7

[M]-

540.17625

223.7

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

Chembl312220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe