PubChemLite - Schembl4125121 (C33H31N5O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C2C4=CC5=NC=C(N=C5C=C4)C6=CC=CC=C6

InChI

InChI=1S/C33H31N5O5/c39-30(40)16-14-25(33(42)43)37-32(41)22-12-15-29-27(18-22)36-31(38(29)23-9-5-2-6-10-23)21-11-13-24-26(17-21)34-19-28(35-24)20-7-3-1-4-8-20/h1,3-4,7-8,11-13,15,17-19,23,25H,2,5-6,9-10,14,16H2,(H,37,41)(H,39,40)(H,42,43)

InChIKey

YBEJMVLBJRFEKF-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]pentanedioic 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]+	578.23982	230.7
[M+Na]+	600.22176	231.5
[M-H]-	576.22526	236.5
[M+NH4]+	595.26636	228.4
[M+K]+	616.19570	225.2
[M+H-H2O]+	560.22980	217.1
[M+HCOO]-	622.23074	237.6
[M+CH3COO]-	636.24639	233.1
[M+Na-2H]-	598.20721	228.6
[M]+	577.23199	228.0
[M]-	577.23309	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.23982

230.7

[M+Na]+

600.22176

231.5

[M-H]-

576.22526

236.5

[M+NH4]+

595.26636

228.4

[M+K]+

616.19570

225.2

[M+H-H2O]+

560.22980

217.1

[M+HCOO]-

622.23074

237.6

[M+CH3COO]-

636.24639

233.1

[M+Na-2H]-

598.20721

228.6

[M]+

577.23199

228.0

[M]-

577.23309

228.0

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

Schembl4125121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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