CID 5486629

14-hydroxycodeinone propionate

Structural Information

Molecular Formula
C21H23NO5
SMILES
CCC(=O)O[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C
InChI
InChI=1S/C21H23NO5/c1-4-16(24)27-21-8-7-13(23)19-20(21)9-10-22(2)15(21)11-12-5-6-14(25-3)18(26-19)17(12)20/h5-8,15,19H,4,9-11H2,1-3H3/t15-,19+,20+,21-/m1/s1
InChIKey
MIQYLPZRCQLVEI-PSOYPTMXSA-N
Compound name
[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.15762 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.16490 186.0
[M+Na]+ 392.14684 197.2
[M+NH4]+ 387.19144 196.9
[M+K]+ 408.12078 189.0
[M-H]- 368.15034 188.2
[M+Na-2H]- 390.13229 187.4
[M]+ 369.15707 188.5
[M]- 369.15817 188.5
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.