PubChemLite - Chembl509179 (C33H45N5O)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)N1CCC(CC1)(CCN2[C@@H]3CC[C@H]2CC(C3)N4C(=NC5=CC=CC=C54)C)C6=CC=CC=C6

InChI

InChI=1S/C33H45N5O/c1-4-35(5-2)32(39)36-20-17-33(18-21-36,26-11-7-6-8-12-26)19-22-37-27-15-16-28(37)24-29(23-27)38-25(3)34-30-13-9-10-14-31(30)38/h6-14,27-29H,4-5,15-24H2,1-3H3/t27-,28+,29?

InChIKey

BSIFCMAWFLQILY-ULJKERAFSA-N

Compound name

N,N-diethyl-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]+	528.36968	232.7
[M+Na]+	550.35162	234.1
[M-H]-	526.35512	239.7
[M+NH4]+	545.39622	240.0
[M+K]+	566.32556	226.7
[M+H-H2O]+	510.35966	218.2
[M+HCOO]-	572.36060	240.4
[M+CH3COO]-	586.37625	236.4
[M+Na-2H]-	548.33707	225.6
[M]+	527.36185	229.5
[M]-	527.36295	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.36968

232.7

[M+Na]+

550.35162

234.1

[M-H]-

526.35512

239.7

[M+NH4]+

545.39622

240.0

[M+K]+

566.32556

226.7

[M+H-H2O]+

510.35966

218.2

[M+HCOO]-

572.36060

240.4

[M+CH3COO]-

586.37625

236.4

[M+Na-2H]-

548.33707

225.6

[M]+

527.36185

229.5

[M]-

527.36295

229.5

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

Chembl509179

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe