PubChemLite - Chembl505908 (C36H40F3N5O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(=O)NC6=CC=C(C=C6)C(F)(F)F)C7=CC=CC=C7

InChI

InChI=1S/C36H40F3N5O/c1-25-40-32-9-5-6-10-33(32)44(25)31-23-29-15-16-30(24-31)43(29)22-19-35(26-7-3-2-4-8-26)17-20-42(21-18-35)34(45)41-28-13-11-27(12-14-28)36(37,38)39/h2-14,29-31H,15-24H2,1H3,(H,41,45)/t29-,30+,31?

InChIKey

OKYWCZZUCLHFSJ-BETPUDKTSA-N

Compound name

4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

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]+	616.32578	248.0
[M+Na]+	638.30772	250.7
[M-H]-	614.31122	253.5
[M+NH4]+	633.35232	250.8
[M+K]+	654.28166	240.6
[M+H-H2O]+	598.31576	230.6
[M+HCOO]-	660.31670	250.6
[M+CH3COO]-	674.33235	249.5
[M+Na-2H]-	636.29317	241.1
[M]+	615.31795	239.6
[M]-	615.31905	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.32578

248.0

[M+Na]+

638.30772

250.7

[M-H]-

614.31122

253.5

[M+NH4]+

633.35232

250.8

[M+K]+

654.28166

240.6

[M+H-H2O]+

598.31576

230.6

[M+HCOO]-

660.31670

250.6

[M+CH3COO]-

674.33235

249.5

[M+Na-2H]-

636.29317

241.1

[M]+

615.31795

239.6

[M]-

615.31905

239.6

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

Chembl505908

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe