CID 5486606

14-heptoyloxycodeinone

Structural Information

Molecular Formula
C25H31NO5
SMILES
CCCCCCC(=O)O[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C
InChI
InChI=1S/C25H31NO5/c1-4-5-6-7-8-20(28)31-25-12-11-17(27)23-24(25)13-14-26(2)19(25)15-16-9-10-18(29-3)22(30-23)21(16)24/h9-12,19,23H,4-8,13-15H2,1-3H3/t19-,23+,24+,25-/m1/s1
InChIKey
TWXSCIIFABJVPX-LJYZBVLISA-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] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.2202 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.22748 203.5
[M+Na]+ 448.20942 213.8
[M+NH4]+ 443.25402 213.6
[M+K]+ 464.18336 204.7
[M-H]- 424.21292 205.5
[M+Na-2H]- 446.19487 203.7
[M]+ 425.21965 205.8
[M]- 425.22075 205.8
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.