PubChemLite - Schembl13904469 (C36H29ClFN3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H29ClFN3O3/c1-44-26-11-12-27(21-7-13-30(38)29(37)18-21)28(20-26)32-15-8-22-17-23(9-14-31(22)39-32)35-40-33-19-24(36(42)43)10-16-34(33)41(35)25-5-3-2-4-6-25/h7-20,25H,2-6H2,1H3,(H,42,43)

InChIKey

SLPLUXZWSIHECQ-UHFFFAOYSA-N

Compound name

2-[2-[2-(3-chloro-4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]-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]+	606.19548	249.3
[M+Na]+	628.17742	256.6
[M-H]-	604.18092	259.5
[M+NH4]+	623.22202	249.9
[M+K]+	644.15136	246.4
[M+H-H2O]+	588.18546	232.7
[M+HCOO]-	650.18640	254.1
[M+CH3COO]-	664.20205	253.1
[M+Na-2H]-	626.16287	243.6
[M]+	605.18765	249.9
[M]-	605.18875	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.19548

249.3

[M+Na]+

628.17742

256.6

[M-H]-

604.18092

259.5

[M+NH4]+

623.22202

249.9

[M+K]+

644.15136

246.4

[M+H-H2O]+

588.18546

232.7

[M+HCOO]-

650.18640

254.1

[M+CH3COO]-

664.20205

253.1

[M+Na-2H]-

626.16287

243.6

[M]+

605.18765

249.9

[M]-

605.18875

249.9

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

Schembl13904469

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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