Lobeline (C22H27NO2)

Structural Information

Molecular Formula

SMILES

CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O

InChI

InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1

InChIKey

MXYUKLILVYORSK-HBMCJLEFSA-N

Compound name

2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone

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]+	338.211476	183.7
[M+Na]+	360.193418	185.8
[M-H]-	336.196924	189.0
[M+NH4]+	355.238023	194.0
[M+K]+	376.167358	180.6
[M+H-H2O]+	320.201460	173.6
[M+HCOO]-	382.202401	198.0
[M+CH3COO]-	396.218051	210.3
[M+Na-2H]-	358.178866	182.7
[M]+	337.20365142	178.8
[M]-	337.20474858	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.211476

183.7

[M+Na]+

360.193418

185.8

[M-H]-

336.196924

189.0

[M+NH4]+

355.238023

194.0

[M+K]+

376.167358

180.6

[M+H-H2O]+

320.201460

173.6

[M+HCOO]-

382.202401

198.0

[M+CH3COO]-

396.218051

210.3

[M+Na-2H]-

358.178866

182.7

[M]+

337.20365142

178.8

[M]-

337.20474858

178.8

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

Lobeline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe