PubChemLite - Schembl4140861 (C35H33N5O4)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C1)C=C(C=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)NC(CC6=CNC7=C6C=C(C=C7)O)C(=O)O

InChI

InChI=1S/C35H33N5O4/c1-20-7-8-21-15-22(9-12-28(21)37-20)33-38-30-16-23(10-14-32(30)40(33)25-5-3-2-4-6-25)34(42)39-31(35(43)44)17-24-19-36-29-13-11-26(41)18-27(24)29/h7-16,18-19,25,31,36,41H,2-6,17H2,1H3,(H,39,42)(H,43,44)

InChIKey

KDTQPOABAUPTBI-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(2-methylquinolin-6-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]+	588.26051	232.7
[M+Na]+	610.24245	235.9
[M-H]-	586.24595	240.0
[M+NH4]+	605.28705	233.2
[M+K]+	626.21639	228.2
[M+H-H2O]+	570.25049	221.0
[M+HCOO]-	632.25143	240.1
[M+CH3COO]-	646.26708	236.0
[M+Na-2H]-	608.22790	228.9
[M]+	587.25268	231.1
[M]-	587.25378	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.26051

232.7

[M+Na]+

610.24245

235.9

[M-H]-

586.24595

240.0

[M+NH4]+

605.28705

233.2

[M+K]+

626.21639

228.2

[M+H-H2O]+

570.25049

221.0

[M+HCOO]-

632.25143

240.1

[M+CH3COO]-

646.26708

236.0

[M+Na-2H]-

608.22790

228.9

[M]+

587.25268

231.1

[M]-

587.25378

231.1

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

Schembl4140861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe