PubChemLite - Schembl4125933 (C35H28ClN3O2)

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=CC(=C6)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C35H28ClN3O2/c36-28-14-9-22(10-15-28)23-5-4-6-24(19-23)30-16-11-25-20-26(12-17-31(25)37-30)34-38-32-21-27(35(40)41)13-18-33(32)39(34)29-7-2-1-3-8-29/h4-6,9-21,29H,1-3,7-8H2,(H,40,41)

InChIKey

BAFOCWWGOHDNNM-UHFFFAOYSA-N

Compound name

2-[2-[3-(4-chlorophenyl)phenyl]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]+	558.19428	237.3
[M+Na]+	580.17622	243.8
[M-H]-	556.17972	248.2
[M+NH4]+	575.22082	239.5
[M+K]+	596.15016	233.0
[M+H-H2O]+	540.18426	221.7
[M+HCOO]-	602.18520	243.5
[M+CH3COO]-	616.20085	241.8
[M+Na-2H]-	578.16167	234.0
[M]+	557.18645	236.3
[M]-	557.18755	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.19428

237.3

[M+Na]+

580.17622

243.8

[M-H]-

556.17972

248.2

[M+NH4]+

575.22082

239.5

[M+K]+

596.15016

233.0

[M+H-H2O]+

540.18426

221.7

[M+HCOO]-

602.18520

243.5

[M+CH3COO]-

616.20085

241.8

[M+Na-2H]-

578.16167

234.0

[M]+

557.18645

236.3

[M]-

557.18755

236.3

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

Schembl4125933

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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