CID 14580381

Alpha-dihydrotetrabenazine

Structural Information

Molecular Formula
C19H29NO3
SMILES
CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1O)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/t14-,16-,17-/m1/s1
InChIKey
WEQLWGNDNRARGE-DJIMGWMZSA-N
Compound name
(2R,3R,11bR)-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

864
Patents

319.21475 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.22203 178.7
[M+Na]+ 342.20397 183.8
[M-H]- 318.20747 180.1
[M+NH4]+ 337.24857 193.5
[M+K]+ 358.17791 180.2
[M+H-H2O]+ 302.21201 170.9
[M+HCOO]- 364.21295 190.1
[M+CH3COO]- 378.22860 211.1
[M+Na-2H]- 340.18942 178.7
[M]+ 319.21420 178.0
[M]- 319.21530 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.