PubChemLite - 1h-benzimidazole-5-carboxylic acid, 2-[2-(4'-chloro-4-methoxy[1,1'-biphenyl]-2-yl)-6-quinolinyl]-1-tricyclo[5.2.0.0~1,4~]non-3-yl- (C39H32ClN3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CC89C7CCC8CC9)C=CC(=C6)C(=O)O

InChI

InChI=1S/C39H32ClN3O3/c1-46-28-10-11-29(22-2-8-27(40)9-3-22)30(20-28)33-14-4-23-18-24(5-13-32(23)41-33)37-42-34-19-25(38(44)45)6-15-35(34)43(37)36-21-39-17-16-26(39)7-12-31(36)39/h2-6,8-11,13-15,18-20,26,31,36H,7,12,16-17,21H2,1H3,(H,44,45)

InChIKey

OXDUPLQZXLPDHP-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-(3-tricyclo[5.2.0.01,4]nonanyl)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]+	626.22048	236.3
[M+Na]+	648.20242	242.3
[M-H]-	624.20592	248.5
[M+NH4]+	643.24702	230.9
[M+K]+	664.17636	239.5
[M+H-H2O]+	608.21046	214.8
[M+HCOO]-	670.21140	240.6
[M+CH3COO]-	684.22705	240.2
[M+Na-2H]-	646.18787	230.0
[M]+	625.21265	255.1
[M]-	625.21375	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.22048

236.3

[M+Na]+

648.20242

242.3

[M-H]-

624.20592

248.5

[M+NH4]+

643.24702

230.9

[M+K]+

664.17636

239.5

[M+H-H2O]+

608.21046

214.8

[M+HCOO]-

670.21140

240.6

[M+CH3COO]-

684.22705

240.2

[M+Na-2H]-

646.18787

230.0

[M]+

625.21265

255.1

[M]-

625.21375

255.1

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

1h-benzimidazole-5-carboxylic acid, 2-[2-(4'-chloro-4-methoxy[1,1'-biphenyl]-2-yl)-6-quinolinyl]-1-tricyclo[5.2.0.0~1,4~]non-3-yl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe