PubChemLite - Schembl13904512 (C35H29N3O2)

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=C6C7=CC=CC=C7

InChI

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

InChIKey

PGWURFZFPNXZLA-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(2-phenylphenyl)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]+	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.

Schembl13904512

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe