PubChemLite - Schembl4130126 (C32H24Cl2N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CC(=NO6)C7=CC(=C(C=C7)Cl)Cl

InChI

InChI=1S/C32H24Cl2N4O3/c33-23-10-6-19(15-24(23)34)27-17-30(41-37-27)26-12-7-18-14-20(8-11-25(18)35-26)31-36-28-16-21(32(39)40)9-13-29(28)38(31)22-4-2-1-3-5-22/h6-17,22H,1-5H2,(H,39,40)

InChIKey

TXJUUJQUIXQGFK-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]quinolin-6-yl]benzimidazole-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]+	583.12984	236.2
[M+Na]+	605.11178	245.9
[M-H]-	581.11528	247.8
[M+NH4]+	600.15638	238.1
[M+K]+	621.08572	237.6
[M+H-H2O]+	565.11982	222.4
[M+HCOO]-	627.12076	238.9
[M+CH3COO]-	641.13641	241.9
[M+Na-2H]-	603.09723	230.7
[M]+	582.12201	241.4
[M]-	582.12311	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.12984

236.2

[M+Na]+

605.11178

245.9

[M-H]-

581.11528

247.8

[M+NH4]+

600.15638

238.1

[M+K]+

621.08572

237.6

[M+H-H2O]+

565.11982

222.4

[M+HCOO]-

627.12076

238.9

[M+CH3COO]-

641.13641

241.9

[M+Na-2H]-

603.09723

230.7

[M]+

582.12201

241.4

[M]-

582.12311

241.4

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

Schembl4130126

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe