PubChemLite - Schembl4130881 (C40H35N5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC7=NC=C(C=C7C=C6)C8=CC=CC=C8

InChI

InChI=1S/C40H35N5O4/c46-31-14-15-33-32(21-31)29(23-41-33)20-36(40(48)49)44-39(47)27-13-16-37-35(19-27)43-38(45(37)30-9-5-2-6-10-30)26-12-11-25-17-28(22-42-34(25)18-26)24-7-3-1-4-8-24/h1,3-4,7-8,11-19,21-23,30,36,41,46H,2,5-6,9-10,20H2,(H,44,47)(H,48,49)

InChIKey

DVVYHIVXRDBXBN-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic 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]+	650.27618	240.0
[M+Na]+	672.25812	241.5
[M-H]-	648.26162	249.7
[M+NH4]+	667.30272	237.1
[M+K]+	688.23206	233.5
[M+H-H2O]+	632.26616	226.9
[M+HCOO]-	694.26710	246.5
[M+CH3COO]-	708.28275	242.0
[M+Na-2H]-	670.24357	236.4
[M]+	649.26835	237.1
[M]-	649.26945	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.27618

240.0

[M+Na]+

672.25812

241.5

[M-H]-

648.26162

249.7

[M+NH4]+

667.30272

237.1

[M+K]+

688.23206

233.5

[M+H-H2O]+

632.26616

226.9

[M+HCOO]-

694.26710

246.5

[M+CH3COO]-

708.28275

242.0

[M+Na-2H]-

670.24357

236.4

[M]+

649.26835

237.1

[M]-

649.26945

237.1

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

Schembl4130881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe