PubChemLite - Chembl76021 (C29H27N7O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H27N7O5/c1-36-23-14-18(29(41)32-19-5-2-4-17(12-19)28(40)31-11-3-6-26(37)38)8-10-21(23)35-25(36)15-24-33-20-9-7-16(27(30)39)13-22(20)34-24/h2,4-5,7-10,12-14H,3,6,11,15H2,1H3,(H2,30,39)(H,31,40)(H,32,41)(H,33,34)(H,37,38)

InChIKey

GRQYPFXNKBXDCU-UHFFFAOYSA-N

Compound name

4-[[3-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]benzoyl]amino]butanoic 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]+	554.21468	225.5
[M+Na]+	576.19662	230.0
[M-H]-	552.20012	231.6
[M+NH4]+	571.24122	227.1
[M+K]+	592.17056	224.8
[M+H-H2O]+	536.20466	215.2
[M+HCOO]-	598.20560	241.3
[M+CH3COO]-	612.22125	230.6
[M+Na-2H]-	574.18207	224.6
[M]+	553.20685	228.8
[M]-	553.20795	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.21468

225.5

[M+Na]+

576.19662

230.0

[M-H]-

552.20012

231.6

[M+NH4]+

571.24122

227.1

[M+K]+

592.17056

224.8

[M+H-H2O]+

536.20466

215.2

[M+HCOO]-

598.20560

241.3

[M+CH3COO]-

612.22125

230.6

[M+Na-2H]-

574.18207

224.6

[M]+

553.20685

228.8

[M]-

553.20795

228.8

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

Chembl76021

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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