PubChemLite - Chembl77047 (C28H24N6O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H24N6O7/c1-34-21-11-15(26(37)33-20(28(40)41)9-13-2-7-22(35)16(8-13)27(38)39)4-6-18(21)32-24(34)12-23-30-17-5-3-14(25(29)36)10-19(17)31-23/h2-8,10-11,20,35H,9,12H2,1H3,(H2,29,36)(H,30,31)(H,33,37)(H,38,39)(H,40,41)

InChIKey

BGVZDVDTSYXXCN-UHFFFAOYSA-N

Compound name

5-[2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-2-carboxyethyl]-2-hydroxybenzoic 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]+	557.17793	223.1
[M+Na]+	579.15987	227.5
[M-H]-	555.16337	227.4
[M+NH4]+	574.20447	223.5
[M+K]+	595.13381	224.0
[M+H-H2O]+	539.16791	214.3
[M+HCOO]-	601.16885	234.6
[M+CH3COO]-	615.18450	252.5
[M+Na-2H]-	577.14532	219.9
[M]+	556.17010	226.0
[M]-	556.17120	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.17793

223.1

[M+Na]+

579.15987

227.5

[M-H]-

555.16337

227.4

[M+NH4]+

574.20447

223.5

[M+K]+

595.13381

224.0

[M+H-H2O]+

539.16791

214.3

[M+HCOO]-

601.16885

234.6

[M+CH3COO]-

615.18450

252.5

[M+Na-2H]-

577.14532

219.9

[M]+

556.17010

226.0

[M]-

556.17120

226.0

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

Chembl77047

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe