PubChemLite - Schembl4124312 (C37H33N5O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC=CC=C4)C(=O)O)N=C2C5=CC6=NC=C(N=C6C=C5)C7=CC=CC=C7

InChI

InChI=1S/C37H33N5O3/c43-36(41-32(37(44)45)20-24-10-4-1-5-11-24)27-17-19-34-31(22-27)40-35(42(34)28-14-8-3-9-15-28)26-16-18-29-30(21-26)38-23-33(39-29)25-12-6-2-7-13-25/h1-2,4-7,10-13,16-19,21-23,28,32H,3,8-9,14-15,20H2,(H,41,43)(H,44,45)

InChIKey

QTEDBQSMMVGUHG-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-phenylpropanoic 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]+	596.26564	237.2
[M+Na]+	618.24758	238.2
[M-H]-	594.25108	246.3
[M+NH4]+	613.29218	234.3
[M+K]+	634.22152	229.6
[M+H-H2O]+	578.25562	221.2
[M+HCOO]-	640.25656	245.3
[M+CH3COO]-	654.27221	239.4
[M+Na-2H]-	616.23303	235.6
[M]+	595.25781	232.7
[M]-	595.25891	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.26564

237.2

[M+Na]+

618.24758

238.2

[M-H]-

594.25108

246.3

[M+NH4]+

613.29218

234.3

[M+K]+

634.22152

229.6

[M+H-H2O]+

578.25562

221.2

[M+HCOO]-

640.25656

245.3

[M+CH3COO]-

654.27221

239.4

[M+Na-2H]-

616.23303

235.6

[M]+

595.25781

232.7

[M]-

595.25891

232.7

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

Schembl4124312

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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