PubChemLite - Schembl4130204 (C35H29N3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=CC(=C(N=C5C=C4)C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C35H29N3O2/c39-35(40)26-17-19-32-31(22-26)37-34(38(32)28-14-8-3-9-15-28)25-16-18-30-27(20-25)21-29(23-10-4-1-5-11-23)33(36-30)24-12-6-2-7-13-24/h1-2,4-7,10-13,16-22,28H,3,8-9,14-15H2,(H,39,40)

InChIKey

NHEPSLDHBMWDAO-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(2,3-diphenylquinolin-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]+	524.23323	229.7
[M+Na]+	546.21517	234.5
[M-H]-	522.21867	240.5
[M+NH4]+	541.25977	232.0
[M+K]+	562.18911	224.4
[M+H-H2O]+	506.22321	214.1
[M+HCOO]-	568.22415	240.3
[M+CH3COO]-	582.23980	234.3
[M+Na-2H]-	544.20062	227.6
[M]+	523.22540	225.4
[M]-	523.22650	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.23323

229.7

[M+Na]+

546.21517

234.5

[M-H]-

522.21867

240.5

[M+NH4]+

541.25977

232.0

[M+K]+

562.18911

224.4

[M+H-H2O]+

506.22321

214.1

[M+HCOO]-

568.22415

240.3

[M+CH3COO]-

582.23980

234.3

[M+Na-2H]-

544.20062

227.6

[M]+

523.22540

225.4

[M]-

523.22650

225.4

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

Schembl4130204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe