PubChemLite - Schembl13904646 (C36H30FN3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H30FN3O3/c1-43-28-14-15-29(22-7-12-26(37)13-8-22)30(21-28)32-17-9-23-19-24(10-16-31(23)38-32)35-39-33-20-25(36(41)42)11-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,41,42)

InChIKey

BYYITRQPHVQEDK-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]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]+	572.23438	242.7
[M+Na]+	594.21632	248.3
[M-H]-	570.21982	252.8
[M+NH4]+	589.26092	243.4
[M+K]+	610.19026	238.7
[M+H-H2O]+	554.22436	226.0
[M+HCOO]-	616.22530	251.8
[M+CH3COO]-	630.24095	246.6
[M+Na-2H]-	592.20177	238.1
[M]+	571.22655	240.0
[M]-	571.22765	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.23438

242.7

[M+Na]+

594.21632

248.3

[M-H]-

570.21982

252.8

[M+NH4]+

589.26092

243.4

[M+K]+

610.19026

238.7

[M+H-H2O]+

554.22436

226.0

[M+HCOO]-

616.22530

251.8

[M+CH3COO]-

630.24095

246.6

[M+Na-2H]-

592.20177

238.1

[M]+

571.22655

240.0

[M]-

571.22765

240.0

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

Schembl13904646

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe