PubChemLite - Schembl4123112 (C34H28ClN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(O1)C2=CC=C(C=C2)Cl)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C34H28ClN3O3/c1-20-27(19-32(41-20)21-7-12-25(35)13-8-21)29-15-9-22-17-23(10-14-28(22)36-29)33-37-30-18-24(34(39)40)11-16-31(30)38(33)26-5-3-2-4-6-26/h7-19,26H,2-6H2,1H3,(H,39,40)

InChIKey

OPNWPXBDVWIBHD-UHFFFAOYSA-N

Compound name

2-[2-[5-(4-chlorophenyl)-2-methylfuran-3-yl]quinolin-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]+	562.18923	237.2
[M+Na]+	584.17117	245.9
[M-H]-	560.17467	250.8
[M+NH4]+	579.21577	240.6
[M+K]+	600.14511	237.6
[M+H-H2O]+	544.17921	224.2
[M+HCOO]-	606.18015	245.5
[M+CH3COO]-	620.19580	243.5
[M+Na-2H]-	582.15662	231.4
[M]+	561.18140	241.0
[M]-	561.18250	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.18923

237.2

[M+Na]+

584.17117

245.9

[M-H]-

560.17467

250.8

[M+NH4]+

579.21577

240.6

[M+K]+

600.14511

237.6

[M+H-H2O]+

544.17921

224.2

[M+HCOO]-

606.18015

245.5

[M+CH3COO]-

620.19580

243.5

[M+Na-2H]-

582.15662

231.4

[M]+

561.18140

241.0

[M]-

561.18250

241.0

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

Schembl4123112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe