CID 5486652

Morphinan-6-one, 7,8-didehydro-4,5-alpha-epoxy-14-hydroxy-3-methoxy-17-methyl-, hexanoate (ester)

Structural Information

Molecular Formula
C24H29NO5
SMILES
CCCCCC(=O)O[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C
InChI
InChI=1S/C24H29NO5/c1-4-5-6-7-19(27)30-24-11-10-16(26)22-23(24)12-13-25(2)18(24)14-15-8-9-17(28-3)21(29-22)20(15)23/h8-11,18,22H,4-7,12-14H2,1-3H3/t18-,22+,23+,24-/m1/s1
InChIKey
QYZRCIMMWYGCTH-IBURTVSXSA-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] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.20456 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.211836 197.7
[M+Na]+ 434.193778 203.4
[M-H]- 410.197284 201.3
[M+NH4]+ 429.238383 215.1
[M+K]+ 450.167718 200.2
[M+H-H2O]+ 394.201820 188.3
[M+HCOO]- 456.202761 206.2
[M+CH3COO]- 470.218411 229.3
[M+Na-2H]- 432.179226 199.9
[M]+ 411.20401142 202.9
[M]- 411.20510858 202.9
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.