CID 5464194

Ethylmorphine methiodide

Structural Information

Molecular Formula
C20H26NO3
SMILES
CCOC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CC[N+]4(C)C)[C@@H](O2)[C@H](C=C5)O)C=C1
InChI
InChI=1S/C20H26NO3/c1-4-23-16-8-5-12-11-14-13-6-7-15(22)19-20(13,9-10-21(14,2)3)17(12)18(16)24-19/h5-8,13-15,19,22H,4,9-11H2,1-3H3/q+1/t13-,14+,15-,19-,20-/m0/s1
InChIKey
QTLBWBIVBREDHV-WYIOCLOVSA-N
Compound name
(4R,4aR,7S,7aR,12bS)-9-ethoxy-3,3-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

205
References

2
Patents

328.19125 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.19853 175.1
[M+Na]+ 351.18047 189.5
[M+NH4]+ 346.22507 189.0
[M+K]+ 367.15441 180.4
[M-H]- 327.18397 180.5
[M+Na-2H]- 349.16592 178.6
[M]+ 328.19070 179.5
[M]- 328.19180 179.5
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.