PubChemLite - Schembl13904823 (C36H29F2N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H29F2N3O3/c1-44-26-11-12-27(21-7-13-29(37)30(38)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

RUHSIIWGFOTUQV-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-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]+	590.22498	247.8
[M+Na]+	612.20692	254.4
[M-H]-	588.21042	257.0
[M+NH4]+	607.25152	248.0
[M+K]+	628.18086	244.3
[M+H-H2O]+	572.21496	230.3
[M+HCOO]-	634.21590	255.8
[M+CH3COO]-	648.23155	251.3
[M+Na-2H]-	610.19237	241.8
[M]+	589.21715	244.8
[M]-	589.21825	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.22498

247.8

[M+Na]+

612.20692

254.4

[M-H]-

588.21042

257.0

[M+NH4]+

607.25152

248.0

[M+K]+

628.18086

244.3

[M+H-H2O]+

572.21496

230.3

[M+HCOO]-

634.21590

255.8

[M+CH3COO]-

648.23155

251.3

[M+Na-2H]-

610.19237

241.8

[M]+

589.21715

244.8

[M]-

589.21825

244.8

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

Schembl13904823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe