PubChemLite - Schembl4132091 (C35H37N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H37N5O3/c36-20-8-7-13-30(35(42)43)39-34(41)26-16-19-32-31(22-26)38-33(40(32)27-11-5-2-6-12-27)25-15-18-29-24(21-25)14-17-28(37-29)23-9-3-1-4-10-23/h1,3-4,9-10,14-19,21-22,27,30H,2,5-8,11-13,20,36H2,(H,39,41)(H,42,43)

InChIKey

UWMQCKLJTRWVBJ-UHFFFAOYSA-N

Compound name

6-amino-2-[[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]hexanoic 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]+	576.29688	235.2
[M+Na]+	598.27882	235.6
[M-H]-	574.28232	242.4
[M+NH4]+	593.32342	235.0
[M+K]+	614.25276	227.9
[M+H-H2O]+	558.28686	221.4
[M+HCOO]-	620.28780	245.3
[M+CH3COO]-	634.30345	237.8
[M+Na-2H]-	596.26427	232.7
[M]+	575.28905	231.5
[M]-	575.29015	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.29688

235.2

[M+Na]+

598.27882

235.6

[M-H]-

574.28232

242.4

[M+NH4]+

593.32342

235.0

[M+K]+

614.25276

227.9

[M+H-H2O]+

558.28686

221.4

[M+HCOO]-

620.28780

245.3

[M+CH3COO]-

634.30345

237.8

[M+Na-2H]-

596.26427

232.7

[M]+

575.28905

231.5

[M]-

575.29015

231.5

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

Schembl4132091

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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