PubChemLite - Schembl4125087 (C37H39N5O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CC(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC5=NC=C(N=C5C=C4)C6=CC=CC=C6)C7CCCCC7

InChI

InChI=1S/C37H39N5O3/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/h2,6-7,12-13,16-19,21-24,28,32H,1,3-5,8-11,14-15,20H2,(H,41,43)(H,44,45)

InChIKey

LYZCOAIUEBSPHQ-UHFFFAOYSA-N

Compound name

3-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]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]+	602.31258	237.9
[M+Na]+	624.29452	236.2
[M-H]-	600.29802	245.7
[M+NH4]+	619.33912	234.6
[M+K]+	640.26846	227.9
[M+H-H2O]+	584.30256	221.8
[M+HCOO]-	646.30350	242.1
[M+CH3COO]-	660.31915	238.7
[M+Na-2H]-	622.27997	233.4
[M]+	601.30475	229.5
[M]-	601.30585	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.31258

237.9

[M+Na]+

624.29452

236.2

[M-H]-

600.29802

245.7

[M+NH4]+

619.33912

234.6

[M+K]+

640.26846

227.9

[M+H-H2O]+

584.30256

221.8

[M+HCOO]-

646.30350

242.1

[M+CH3COO]-

660.31915

238.7

[M+Na-2H]-

622.27997

233.4

[M]+

601.30475

229.5

[M]-

601.30585

229.5

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

Schembl4125087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe