CID 6018

Tetrabenazine

Structural Information

Molecular Formula
C19H27NO3
SMILES
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC
InChI
InChI=1S/C19H27NO3/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/h8-9,12,14,16H,5-7,10-11H2,1-4H3
InChIKey
MKJIEFSOBYUXJB-UHFFFAOYSA-N
Compound name
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1567
References

14639
Patents

317.1991 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.20638 176.9
[M+Na]+ 340.18832 182.7
[M-H]- 316.19182 179.7
[M+NH4]+ 335.23292 192.3
[M+K]+ 356.16226 179.3
[M+H-H2O]+ 300.19636 168.7
[M+HCOO]- 362.19730 190.0
[M+CH3COO]- 376.21295 212.7
[M+Na-2H]- 338.17377 177.4
[M]+ 317.19855 177.3
[M]- 317.19965 177.3
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.