PubChemLite - Schembl4122230 (C35H29N3O2S)

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=C5SC6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C35H29N3O2S/c39-35(40)25-17-19-32-31(21-25)37-34(38(32)26-12-6-2-7-13-26)24-16-18-29-28(20-24)33(41-27-14-8-3-9-15-27)22-30(36-29)23-10-4-1-5-11-23/h1,3-5,8-11,14-22,26H,2,6-7,12-13H2,(H,39,40)

InChIKey

AGMJEUKGERIOFO-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(2-phenyl-4-phenylsulfanylquinolin-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]+	556.20534	232.8
[M+Na]+	578.18728	238.8
[M-H]-	554.19078	243.8
[M+NH4]+	573.23188	235.2
[M+K]+	594.16122	228.7
[M+H-H2O]+	538.19532	219.5
[M+HCOO]-	600.19626	240.0
[M+CH3COO]-	614.21191	237.5
[M+Na-2H]-	576.17273	230.4
[M]+	555.19751	231.6
[M]-	555.19861	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.20534

232.8

[M+Na]+

578.18728

238.8

[M-H]-

554.19078

243.8

[M+NH4]+

573.23188

235.2

[M+K]+

594.16122

228.7

[M+H-H2O]+

538.19532

219.5

[M+HCOO]-

600.19626

240.0

[M+CH3COO]-

614.21191

237.5

[M+Na-2H]-

576.17273

230.4

[M]+

555.19751

231.6

[M]-

555.19861

231.6

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

Schembl4122230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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