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 176.4
[M+Na]+ 351.18047 183.4
[M-H]- 327.18397 179.9
[M+NH4]+ 346.22507 197.0
[M+K]+ 367.15441 173.6
[M+H-H2O]+ 311.18851 170.3
[M+HCOO]- 373.18945 185.0
[M+CH3COO]- 387.20510 205.4
[M+Na-2H]- 349.16592 183.1
[M]+ 328.19070 176.2
[M]- 328.19180 176.2
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.