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 174.9
[M+Na]+ 350.13628 181.3
[M-H]- 326.13978 178.0
[M+NH4]+ 345.18088 193.4
[M+K]+ 366.11022 178.1
[M+H-H2O]+ 310.14432 166.9
[M+HCOO]- 372.14526 183.6
[M+CH3COO]- 386.16091 184.3
[M+Na-2H]- 348.12173 177.9
[M]+ 327.14651 175.8
[M]- 327.14761 175.8
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.