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

1565
References

14829
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

literature stripe

Patent stripe

patents stripe