CID 5746694

14-hydroxycodeine 6-ethylcarbonate

Structural Information

Molecular Formula
C21H25NO6
SMILES
CCOC(=O)O[C@H]1C=C[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC)CCN3C)O
InChI
InChI=1S/C21H25NO6/c1-4-26-19(23)27-14-7-8-21(24)15-11-12-5-6-13(25-3)17-16(12)20(21,18(14)28-17)9-10-22(15)2/h5-8,14-15,18,24H,4,9-11H2,1-3H3/t14-,15+,18-,20-,21+/m0/s1
InChIKey
BVSRUBHJOCIROM-MXUFIIGOSA-N
Compound name
[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.16818 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.175456 188.4
[M+Na]+ 410.157398 194.6
[M-H]- 386.160904 191.3
[M+NH4]+ 405.202003 206.2
[M+K]+ 426.131338 192.8
[M+H-H2O]+ 370.165440 180.0
[M+HCOO]- 432.166381 196.5
[M+CH3COO]- 446.182031 197.0
[M+Na-2H]- 408.142846 192.3
[M]+ 387.16763142 193.3
[M]- 387.16872858 193.3
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.