PubChemLite - Schembl4118034 (C33H27ClN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)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/C33H27ClN4O2S/c1-19-30(41-32(35-19)20-7-12-24(34)13-8-20)27-15-9-21-17-22(10-14-26(21)36-27)31-37-28-18-23(33(39)40)11-16-29(28)38(31)25-5-3-2-4-6-25/h7-18,25H,2-6H2,1H3,(H,39,40)

InChIKey

YQYDQOKXAJZAAQ-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-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]+	579.16158	237.3
[M+Na]+	601.14352	247.4
[M-H]-	577.14702	249.5
[M+NH4]+	596.18812	241.4
[M+K]+	617.11746	237.5
[M+H-H2O]+	561.15156	225.9
[M+HCOO]-	623.15250	242.0
[M+CH3COO]-	637.16815	243.4
[M+Na-2H]-	599.12897	231.3
[M]+	578.15375	242.3
[M]-	578.15485	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.16158

237.3

[M+Na]+

601.14352

247.4

[M-H]-

577.14702

249.5

[M+NH4]+

596.18812

241.4

[M+K]+

617.11746

237.5

[M+H-H2O]+

561.15156

225.9

[M+HCOO]-

623.15250

242.0

[M+CH3COO]-

637.16815

243.4

[M+Na-2H]-

599.12897

231.3

[M]+

578.15375

242.3

[M]-

578.15485

242.3

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

Schembl4118034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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