PubChemLite - Chembl378053 (C35H31ClFN3O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)COC3=CC(=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)F

InChI

InChI=1S/C35H31ClFN3O4/c1-38-34(41)22-9-14-28(21-7-11-25(36)12-8-21)24(17-22)20-44-27-13-15-29(30(37)19-27)33-39-31-18-23(35(42)43)10-16-32(31)40(33)26-5-3-2-4-6-26/h7-19,26H,2-6,20H2,1H3,(H,38,41)(H,42,43)

InChIKey

JLJLVMCBFYHKKP-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-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]+	612.20598	246.9
[M+Na]+	634.18792	251.9
[M-H]-	610.19142	257.7
[M+NH4]+	629.23252	247.6
[M+K]+	650.16186	243.6
[M+H-H2O]+	594.19596	232.4
[M+HCOO]-	656.19690	254.8
[M+CH3COO]-	670.21255	251.0
[M+Na-2H]-	632.17337	240.8
[M]+	611.19815	247.9
[M]-	611.19925	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.20598

246.9

[M+Na]+

634.18792

251.9

[M-H]-

610.19142

257.7

[M+NH4]+

629.23252

247.6

[M+K]+

650.16186

243.6

[M+H-H2O]+

594.19596

232.4

[M+HCOO]-

656.19690

254.8

[M+CH3COO]-

670.21255

251.0

[M+Na-2H]-

632.17337

240.8

[M]+

611.19815

247.9

[M]-

611.19925

247.9

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

Chembl378053

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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