PubChemLite - Chembl492544 (C31H41N5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H41N5O/c1-23-32-28-11-7-8-12-29(28)36(23)27-21-25-13-14-26(22-27)35(25)20-17-31(24-9-5-4-6-10-24)15-18-34(19-16-31)30(37)33(2)3/h4-12,25-27H,13-22H2,1-3H3/t25-,26+,27?

InChIKey

ORYHKPOXGDELRN-ZVBBVAIHSA-N

Compound name

N,N-dimethyl-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]+	500.33840	224.6
[M+Na]+	522.32034	227.0
[M-H]-	498.32384	232.1
[M+NH4]+	517.36494	233.2
[M+K]+	538.29428	220.0
[M+H-H2O]+	482.32838	210.6
[M+HCOO]-	544.32932	233.1
[M+CH3COO]-	558.34497	229.2
[M+Na-2H]-	520.30579	218.5
[M]+	499.33057	221.0
[M]-	499.33167	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.33840

224.6

[M+Na]+

522.32034

227.0

[M-H]-

498.32384

232.1

[M+NH4]+

517.36494

233.2

[M+K]+

538.29428

220.0

[M+H-H2O]+

482.32838

210.6

[M+HCOO]-

544.32932

233.1

[M+CH3COO]-

558.34497

229.2

[M+Na-2H]-

520.30579

218.5

[M]+

499.33057

221.0

[M]-

499.33167

221.0

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

Chembl492544

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe