CID 5745677

Gamma-isomorphine, acetyl-

Structural Information

Molecular Formula
C19H21NO4
SMILES
CC(=O)O[C@@H]1C=C[C@H]2[C@@]34[C@@H]1[C@@H](CC5=C3C(=C(C=C5)O)O2)N(CC4)C
InChI
InChI=1S/C19H21NO4/c1-10(21)23-14-5-6-15-19-7-8-20(2)12(17(14)19)9-11-3-4-13(22)18(24-15)16(11)19/h3-6,12,14-15,17,22H,7-9H2,1-2H3/t12-,14-,15+,17-,19-/m1/s1
InChIKey
IUGKZJJRTQMXMU-BKHCRLDZSA-N
Compound name
[(4R,4aR,5R,7aS,12bS)-9-hydroxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.14706 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15434 175.4
[M+Na]+ 350.13628 187.0
[M+NH4]+ 345.18088 185.8
[M+K]+ 366.11022 180.8
[M-H]- 326.13978 178.1
[M+Na-2H]- 348.12173 175.7
[M]+ 327.14651 177.9
[M]- 327.14761 177.9
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.