PubChemLite - Schembl4118196 (C39H34N6O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC7=NC(=CN=C7C=C6)C8=CC=CC=C8

InChI

InChI=1S/C39H34N6O4/c46-28-13-15-30-29(20-28)26(21-40-30)19-34(39(48)49)44-38(47)25-12-16-36-33(18-25)43-37(45(36)27-9-5-2-6-10-27)24-11-14-31-32(17-24)42-35(22-41-31)23-7-3-1-4-8-23/h1,3-4,7-8,11-18,20-22,27,34,40,46H,2,5-6,9-10,19H2,(H,44,47)(H,48,49)

InChIKey

VAVBSZURQPMLMR-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)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]+	651.27144	238.0
[M+Na]+	673.25338	239.9
[M-H]-	649.25688	246.8
[M+NH4]+	668.29798	233.8
[M+K]+	689.22732	231.6
[M+H-H2O]+	633.26142	224.5
[M+HCOO]-	695.26236	243.6
[M+CH3COO]-	709.27801	239.8
[M+Na-2H]-	671.23883	235.2
[M]+	650.26361	235.3
[M]-	650.26471	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.27144

238.0

[M+Na]+

673.25338

239.9

[M-H]-

649.25688

246.8

[M+NH4]+

668.29798

233.8

[M+K]+

689.22732

231.6

[M+H-H2O]+

633.26142

224.5

[M+HCOO]-

695.26236

243.6

[M+CH3COO]-

709.27801

239.8

[M+Na-2H]-

671.23883

235.2

[M]+

650.26361

235.3

[M]-

650.26471

235.3

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

Schembl4118196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe