CID 5486648

Codeinone, 14-hydroxy-, octanoate

Structural Information

Molecular Formula
C26H33NO5
SMILES
CCCCCCCC(=O)O[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C
InChI
InChI=1S/C26H33NO5/c1-4-5-6-7-8-9-21(29)32-26-13-12-18(28)24-25(26)14-15-27(2)20(26)16-17-10-11-19(30-3)23(31-24)22(17)25/h10-13,20,24H,4-9,14-16H2,1-3H3/t20-,24+,25+,26-/m1/s1
InChIKey
YUMFFRMMGYDHCY-IFKAHUTRSA-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] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.23587 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.24315 206.7
[M+Na]+ 462.22509 211.3
[M-H]- 438.22859 209.7
[M+NH4]+ 457.26969 222.8
[M+K]+ 478.19903 207.8
[M+H-H2O]+ 422.23313 196.9
[M+HCOO]- 484.23407 214.4
[M+CH3COO]- 498.24972 234.9
[M+Na-2H]- 460.21054 207.8
[M]+ 439.23532 212.4
[M]- 439.23642 212.4
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.