CID 5462507

6-acetylmorphine

Structural Information

Molecular Formula
C19H21NO4
SMILES
CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C
InChI
InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
InChIKey
JJGYGPZNTOPXGV-SSTWWWIQSA-N
Compound name
[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

382
References

1017
Patents

327.14706 Da
Monoisotopic Mass

1.3
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

literature stripe

Patent stripe

patents stripe