CID 5486620

Codeinone, 14-hydroxy-, phenylacetate

Structural Information

Molecular Formula
C26H25NO5
SMILES
CN1CC[C@]23[C@@H]4C(=O)C=C[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)OC(=O)CC6=CC=CC=C6
InChI
InChI=1S/C26H25NO5/c1-27-13-12-25-22-17-8-9-19(30-2)23(22)31-24(25)18(28)10-11-26(25,20(27)15-17)32-21(29)14-16-6-4-3-5-7-16/h3-11,20,24H,12-15H2,1-2H3/t20-,24+,25+,26-/m1/s1
InChIKey
CUPBBHBLYSEISG-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] 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.17328 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.18056 201.1
[M+Na]+ 454.16250 207.0
[M-H]- 430.16600 208.1
[M+NH4]+ 449.20710 216.8
[M+K]+ 470.13644 203.4
[M+H-H2O]+ 414.17054 189.4
[M+HCOO]- 476.17148 210.2
[M+CH3COO]- 490.18713 209.1
[M+Na-2H]- 452.14795 203.7
[M]+ 431.17273 204.2
[M]- 431.17383 204.2
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.