CID 5745716

Ethyldihydro-gamma-isomorphine

Structural Information

Molecular Formula
C19H25NO3
SMILES
CCOC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)CC[C@H]5O)C=C1
InChI
InChI=1S/C19H25NO3/c1-3-22-14-6-4-11-10-12-17-13(21)5-7-15-19(17,8-9-20(12)2)16(11)18(14)23-15/h4,6,12-13,15,17,21H,3,5,7-10H2,1-2H3/t12-,13-,15+,17-,19-/m1/s1
InChIKey
PZIUJWMPKZGXBF-POORPVJTSA-N
Compound name
(4R,4aR,5R,7aS,12bS)-9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.18344 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 173.9
[M+Na]+ 338.17266 179.6
[M-H]- 314.17616 176.6
[M+NH4]+ 333.21726 193.0
[M+K]+ 354.14660 175.7
[M+H-H2O]+ 298.18070 165.6
[M+HCOO]- 360.18164 181.9
[M+CH3COO]- 374.19729 183.0
[M+Na-2H]- 336.15811 176.7
[M]+ 315.18289 173.3
[M]- 315.18399 173.3
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.