CID 123836

Dihydrotetrabenazine

Structural Information

Molecular Formula
C19H29NO3
SMILES
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC
InChI
InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3
InChIKey
WEQLWGNDNRARGE-UHFFFAOYSA-N
Compound name
9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

240
References

874
Patents

319.21475 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.222026 178.7
[M+Na]+ 342.203968 183.8
[M-H]- 318.207474 180.1
[M+NH4]+ 337.248573 193.5
[M+K]+ 358.177908 180.2
[M+H-H2O]+ 302.212010 170.9
[M+HCOO]- 364.212951 190.1
[M+CH3COO]- 378.228601 211.1
[M+Na-2H]- 340.189416 178.7
[M]+ 319.21420142 178.0
[M]- 319.21529858 178.0
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