PubChemLite - Schembl4125496 (C34H32N4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CC=CC=C6

InChI

InChI=1S/C34H32N4O5/c39-31(40)18-16-28(34(42)43)37-33(41)24-13-17-30-29(20-24)36-32(38(30)25-9-5-2-6-10-25)23-12-15-27-22(19-23)11-14-26(35-27)21-7-3-1-4-8-21/h1,3-4,7-8,11-15,17,19-20,25,28H,2,5-6,9-10,16,18H2,(H,37,41)(H,39,40)(H,42,43)

InChIKey

BHWNMHRXXUSLAL-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic 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]+	577.24452	232.1
[M+Na]+	599.22646	232.5
[M-H]-	575.22996	238.9
[M+NH4]+	594.27106	231.2
[M+K]+	615.20040	226.5
[M+H-H2O]+	559.23450	219.0
[M+HCOO]-	621.23544	240.0
[M+CH3COO]-	635.25109	234.8
[M+Na-2H]-	597.21191	229.2
[M]+	576.23669	229.2
[M]-	576.23779	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.24452

232.1

[M+Na]+

599.22646

232.5

[M-H]-

575.22996

238.9

[M+NH4]+

594.27106

231.2

[M+K]+

615.20040

226.5

[M+H-H2O]+

559.23450

219.0

[M+HCOO]-

621.23544

240.0

[M+CH3COO]-

635.25109

234.8

[M+Na-2H]-

597.21191

229.2

[M]+

576.23669

229.2

[M]-

576.23779

229.2

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

Schembl4125496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe