CID 5486626

14-hydroxycodeinone decanoate

Structural Information

Molecular Formula
C28H37NO5
SMILES
CCCCCCCCCC(=O)O[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C
InChI
InChI=1S/C28H37NO5/c1-4-5-6-7-8-9-10-11-23(31)34-28-15-14-20(30)26-27(28)16-17-29(2)22(28)18-19-12-13-21(32-3)25(33-26)24(19)27/h12-15,22,26H,4-11,16-18H2,1-3H3/t22-,26+,27+,28-/m1/s1
InChIKey
VKUFXCKPHUHTPI-CSZVXOJQSA-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] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.26718 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.27446 215.5
[M+Na]+ 490.25640 219.2
[M-H]- 466.25990 218.1
[M+NH4]+ 485.30100 230.4
[M+K]+ 506.23034 215.3
[M+H-H2O]+ 450.26444 205.4
[M+HCOO]- 512.26538 222.5
[M+CH3COO]- 526.28103 240.6
[M+Na-2H]- 488.24185 215.6
[M]+ 467.26663 221.8
[M]- 467.26773 221.8
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.