PubChemLite - Schembl4125427 (C32H29N5O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C(=O)O)N=C2C4=CC5=NC=C(N=C5C=C4)C6=CC=CC=C6

InChI

InChI=1S/C32H29N5O5/c38-29(39)17-26(32(41)42)36-31(40)21-12-14-28-25(16-21)35-30(37(28)22-9-5-2-6-10-22)20-11-13-23-24(15-20)33-18-27(34-23)19-7-3-1-4-8-19/h1,3-4,7-8,11-16,18,22,26H,2,5-6,9-10,17H2,(H,36,40)(H,38,39)(H,41,42)

InChIKey

GTJAOGGEZJKHPY-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]butanedioic 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]+	564.22414	226.8
[M+Na]+	586.20608	228.1
[M-H]-	562.20958	232.8
[M+NH4]+	581.25068	225.1
[M+K]+	602.18002	222.0
[M+H-H2O]+	546.21412	213.5
[M+HCOO]-	608.21506	234.1
[M+CH3COO]-	622.23071	229.7
[M+Na-2H]-	584.19153	225.1
[M]+	563.21631	223.9
[M]-	563.21741	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.22414

226.8

[M+Na]+

586.20608

228.1

[M-H]-

562.20958

232.8

[M+NH4]+

581.25068

225.1

[M+K]+

602.18002

222.0

[M+H-H2O]+

546.21412

213.5

[M+HCOO]-

608.21506

234.1

[M+CH3COO]-

622.23071

229.7

[M+Na-2H]-

584.19153

225.1

[M]+

563.21631

223.9

[M]-

563.21741

223.9

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

Schembl4125427

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe