PubChemLite - Chembl471149 (C35H47N5O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(=O)NC6CCCCC6)C7=CC=CC=C7

InChI

InChI=1S/C35H47N5O/c1-26-36-32-14-8-9-15-33(32)40(26)31-24-29-16-17-30(25-31)39(29)23-20-35(27-10-4-2-5-11-27)18-21-38(22-19-35)34(41)37-28-12-6-3-7-13-28/h2,4-5,8-11,14-15,28-31H,3,6-7,12-13,16-25H2,1H3,(H,37,41)/t29-,30+,31?

InChIKey

VJGAZDSJPMZIDL-BETPUDKTSA-N

Compound name

N-cyclohexyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-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]+	554.38533	233.5
[M+Na]+	576.36727	232.2
[M-H]-	552.37077	240.9
[M+NH4]+	571.41187	238.1
[M+K]+	592.34121	223.4
[M+H-H2O]+	536.37531	217.5
[M+HCOO]-	598.37625	237.0
[M+CH3COO]-	612.39190	235.1
[M+Na-2H]-	574.35272	225.1
[M]+	553.37750	223.1
[M]-	553.37860	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.38533

233.5

[M+Na]+

576.36727

232.2

[M-H]-

552.37077

240.9

[M+NH4]+

571.41187

238.1

[M+K]+

592.34121

223.4

[M+H-H2O]+

536.37531

217.5

[M+HCOO]-

598.37625

237.0

[M+CH3COO]-

612.39190

235.1

[M+Na-2H]-

574.35272

225.1

[M]+

553.37750

223.1

[M]-

553.37860

223.1

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

Chembl471149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe