CID 442646

Lobelanidine

Structural Information

Molecular Formula
C22H29NO2
SMILES
CN1[C@H](CCC[C@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O
InChI
InChI=1S/C22H29NO2/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/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+
InChIKey
OWGJQNXIWMMDTH-COPRSSIGSA-N
Compound name
(1R)-2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

93
Patents

339.21982 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.22710 184.7
[M+Na]+ 362.20904 186.1
[M-H]- 338.21254 188.6
[M+NH4]+ 357.25364 194.4
[M+K]+ 378.18298 180.7
[M+H-H2O]+ 322.21708 174.9
[M+HCOO]- 384.21802 197.4
[M+CH3COO]- 398.23367 208.7
[M+Na-2H]- 360.19449 183.3
[M]+ 339.21927 178.7
[M]- 339.22037 178.7
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