PubChemLite - Schembl13904531 (C40H37FN4O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N4CCC(CC4)O)N=C2C5=C(C=C6C(=C5)C=CC(=N6)C7=CC=CC=C7C8=CC=CC=C8)F

InChI

InChI=1S/C40H37FN4O2/c41-34-25-36-27(15-17-35(42-36)32-14-8-7-13-31(32)26-9-3-1-4-10-26)23-33(34)39-43-37-24-28(40(47)44-21-19-30(46)20-22-44)16-18-38(37)45(39)29-11-5-2-6-12-29/h1,3-4,7-10,13-18,23-25,29-30,46H,2,5-6,11-12,19-22H2

InChIKey

QQJYGKVMAZCQPH-UHFFFAOYSA-N

Compound name

[1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone

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]+	625.29732	253.4
[M+Na]+	647.27926	255.6
[M-H]-	623.28276	263.2
[M+NH4]+	642.32386	249.6
[M+K]+	663.25320	244.2
[M+H-H2O]+	607.28730	234.2
[M+HCOO]-	669.28824	256.5
[M+CH3COO]-	683.30389	254.1
[M+Na-2H]-	645.26471	245.8
[M]+	624.28949	244.1
[M]-	624.29059	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.29732

253.4

[M+Na]+

647.27926

255.6

[M-H]-

623.28276

263.2

[M+NH4]+

642.32386

249.6

[M+K]+

663.25320

244.2

[M+H-H2O]+

607.28730

234.2

[M+HCOO]-

669.28824

256.5

[M+CH3COO]-

683.30389

254.1

[M+Na-2H]-

645.26471

245.8

[M]+

624.28949

244.1

[M]-

624.29059

244.1

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

Schembl13904531

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe