PubChemLite - Schembl4125771 (C34H35N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)O)NC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC4=NC=C(N=C4C=C3)C5=CC=CC=C5)C6CCCCC6

InChI

InChI=1S/C34H35N5O3/c1-21(2)17-29(34(41)42)38-33(40)24-14-16-31-28(19-24)37-32(39(31)25-11-7-4-8-12-25)23-13-15-26-27(18-23)35-20-30(36-26)22-9-5-3-6-10-22/h3,5-6,9-10,13-16,18-21,25,29H,4,7-8,11-12,17H2,1-2H3,(H,38,40)(H,41,42)

InChIKey

VVGBMMRFBRVYLY-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic 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]+	562.28128	233.5
[M+Na]+	584.26322	234.8
[M-H]-	560.26672	240.2
[M+NH4]+	579.30782	232.8
[M+K]+	600.23716	227.4
[M+H-H2O]+	544.27126	219.3
[M+HCOO]-	606.27220	241.0
[M+CH3COO]-	620.28785	236.3
[M+Na-2H]-	582.24867	230.2
[M]+	561.27345	230.7
[M]-	561.27455	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.28128

233.5

[M+Na]+

584.26322

234.8

[M-H]-

560.26672

240.2

[M+NH4]+

579.30782

232.8

[M+K]+

600.23716

227.4

[M+H-H2O]+

544.27126

219.3

[M+HCOO]-

606.27220

241.0

[M+CH3COO]-

620.28785

236.3

[M+Na-2H]-

582.24867

230.2

[M]+

561.27345

230.7

[M]-

561.27455

230.7

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

Schembl4125771

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe