PubChemLite - Schembl4117424 (C36H37N5O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(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/C36H37N5O3/c42-35(40-33(36(43)44)24-12-6-2-7-13-24)26-17-19-32-30(21-26)39-34(41(32)27-14-8-3-9-15-27)25-16-18-28-29(20-25)37-22-31(38-28)23-10-4-1-5-11-23/h1,4-5,10-11,16-22,24,27,33H,2-3,6-9,12-15H2,(H,40,42)(H,43,44)

InChIKey

XWJGNRDWFTWLQF-UHFFFAOYSA-N

Compound name

2-cyclohexyl-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]acetic 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]+	588.29688	234.2
[M+Na]+	610.27882	233.0
[M-H]-	586.28232	242.2
[M+NH4]+	605.32342	231.5
[M+K]+	626.25276	224.9
[M+H-H2O]+	570.28686	218.3
[M+HCOO]-	632.28780	238.7
[M+CH3COO]-	646.30345	235.4
[M+Na-2H]-	608.26427	230.2
[M]+	587.28905	225.6
[M]-	587.29015	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.29688

234.2

[M+Na]+

610.27882

233.0

[M-H]-

586.28232

242.2

[M+NH4]+

605.32342

231.5

[M+K]+

626.25276

224.9

[M+H-H2O]+

570.28686

218.3

[M+HCOO]-

632.28780

238.7

[M+CH3COO]-

646.30345

235.4

[M+Na-2H]-

608.26427

230.2

[M]+

587.28905

225.6

[M]-

587.29015

225.6

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

Schembl4117424

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe