PubChemLite - Schembl13904950 (C40H37ClFN5O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)N(C(=N3)C4=C(C=C5C(=C4)C=CC(=N5)C6=CC=CC=C6C7=CC=C(C=C7)Cl)F)C8CCCCC8

InChI

InChI=1S/C40H37ClFN5O/c1-45-19-21-46(22-20-45)40(48)28-14-18-38-37(24-28)44-39(47(38)30-7-3-2-4-8-30)33-23-27-13-17-35(43-36(27)25-34(33)42)32-10-6-5-9-31(32)26-11-15-29(41)16-12-26/h5-6,9-18,23-25,30H,2-4,7-8,19-22H2,1H3

InChIKey

UJHWCIXEGITAOY-UHFFFAOYSA-N

Compound name

[2-[2-[2-(4-chlorophenyl)phenyl]-7-fluoroquinolin-6-yl]-1-cyclohexylbenzimidazol-5-yl]-(4-methylpiperazin-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]+	658.27438	263.5
[M+Na]+	680.25632	267.8
[M-H]-	656.25982	272.9
[M+NH4]+	675.30092	259.0
[M+K]+	696.23026	255.2
[M+H-H2O]+	640.26436	242.6
[M+HCOO]-	702.26530	261.9
[M+CH3COO]-	716.28095	263.9
[M+Na-2H]-	678.24177	254.4
[M]+	657.26655	257.9
[M]-	657.26765	257.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.27438

263.5

[M+Na]+

680.25632

267.8

[M-H]-

656.25982

272.9

[M+NH4]+

675.30092

259.0

[M+K]+

696.23026

255.2

[M+H-H2O]+

640.26436

242.6

[M+HCOO]-

702.26530

261.9

[M+CH3COO]-

716.28095

263.9

[M+Na-2H]-

678.24177

254.4

[M]+

657.26655

257.9

[M]-

657.26765

257.9

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

Schembl13904950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe