PubChemLite - Schembl13904683 (C36H30ClN3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C=C(C=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)O)C6=CC=CC=C6C7=CC=C(C=C7)Cl

InChI

InChI=1S/C36H30ClN3O2/c1-22-19-32(29-10-6-5-9-28(29)23-11-15-26(37)16-12-23)38-31-17-13-24(20-30(22)31)35-39-33-21-25(36(41)42)14-18-34(33)40(35)27-7-3-2-4-8-27/h5-6,9-21,27H,2-4,7-8H2,1H3,(H,41,42)

InChIKey

FLZCHEZCWYIMSC-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)phenyl]-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic 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]+	572.20992	242.9
[M+Na]+	594.19186	249.7
[M-H]-	570.19536	253.9
[M+NH4]+	589.23646	244.8
[M+K]+	610.16580	238.9
[M+H-H2O]+	554.19990	227.2
[M+HCOO]-	616.20084	248.7
[M+CH3COO]-	630.21649	247.2
[M+Na-2H]-	592.17731	238.3
[M]+	571.20209	242.6
[M]-	571.20319	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.20992

242.9

[M+Na]+

594.19186

249.7

[M-H]-

570.19536

253.9

[M+NH4]+

589.23646

244.8

[M+K]+

610.16580

238.9

[M+H-H2O]+

554.19990

227.2

[M+HCOO]-

616.20084

248.7

[M+CH3COO]-

630.21649

247.2

[M+Na-2H]-

592.17731

238.3

[M]+

571.20209

242.6

[M]-

571.20319

242.6

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

Schembl13904683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe