PubChemLite - Schembl4125029 (C37H33N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H33N5O4/c43-28-15-11-23(12-16-28)19-32(37(45)46)41-36(44)26-14-18-34-31(21-26)40-35(42(34)27-9-5-2-6-10-27)25-13-17-29-30(20-25)38-22-33(39-29)24-7-3-1-4-8-24/h1,3-4,7-8,11-18,20-22,27,32,43H,2,5-6,9-10,19H2,(H,41,44)(H,45,46)

InChIKey

OQYVANUKSAZCJG-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)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]+	612.26051	238.9
[M+Na]+	634.24245	239.9
[M-H]-	610.24595	247.3
[M+NH4]+	629.28705	234.9
[M+K]+	650.21639	232.0
[M+H-H2O]+	594.25049	223.6
[M+HCOO]-	656.25143	245.8
[M+CH3COO]-	670.26708	240.7
[M+Na-2H]-	632.22790	236.9
[M]+	611.25268	234.7
[M]-	611.25378	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.26051

238.9

[M+Na]+

634.24245

239.9

[M-H]-

610.24595

247.3

[M+NH4]+

629.28705

234.9

[M+K]+

650.21639

232.0

[M+H-H2O]+

594.25049

223.6

[M+HCOO]-

656.25143

245.8

[M+CH3COO]-

670.26708

240.7

[M+Na-2H]-

632.22790

236.9

[M]+

611.25268

234.7

[M]-

611.25378

234.7

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

Schembl4125029

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe