PubChemLite - 1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid (C37H30F3N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C37H30F3N3O3/c1-46-28-14-15-29(22-7-12-26(13-8-22)37(38,39)40)30(21-28)32-17-9-23-19-24(10-16-31(23)41-32)35-42-33-20-25(36(44)45)11-18-34(33)43(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,44,45)

InChIKey

FFPYQGJEYLUVIF-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]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]+	622.23122	254.4
[M+Na]+	644.21316	260.1
[M-H]-	620.21666	262.1
[M+NH4]+	639.25776	253.2
[M+K]+	660.18710	250.1
[M+H-H2O]+	604.22120	236.4
[M+HCOO]-	666.22214	259.5
[M+CH3COO]-	680.23779	256.8
[M+Na-2H]-	642.19861	249.4
[M]+	621.22339	249.9
[M]-	621.22449	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.23122

254.4

[M+Na]+

644.21316

260.1

[M-H]-

620.21666

262.1

[M+NH4]+

639.25776

253.2

[M+K]+

660.18710

250.1

[M+H-H2O]+

604.22120

236.4

[M+HCOO]-

666.22214

259.5

[M+CH3COO]-

680.23779

256.8

[M+Na-2H]-

642.19861

249.4

[M]+

621.22339

249.9

[M]-

621.22449

249.9

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

1-cyclohexyl-2-[2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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