CID 442647

Lobelanine hydrochloride

Structural Information

Molecular Formula
C22H25NO2
SMILES
CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H25NO2/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/h2-7,9-12,19-20H,8,13-16H2,1H3/t19-,20+
InChIKey
IDEMKXUAULKYJV-BGYRXZFFSA-N
Compound name
2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

120
Patents

335.18854 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19582 182.5
[M+Na]+ 358.17776 185.3
[M-H]- 334.18126 189.1
[M+NH4]+ 353.22236 193.5
[M+K]+ 374.15170 180.3
[M+H-H2O]+ 318.18580 172.0
[M+HCOO]- 380.18674 198.5
[M+CH3COO]- 394.20239 212.0
[M+Na-2H]- 356.16321 181.9
[M]+ 335.18799 178.6
[M]- 335.18909 178.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe