CID 5745809

Bromocodeinone

Structural Information

Molecular Formula
C17H16BrNO3
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C(C=C(C(=C52)O[C@H]3C(=O)C=C4)O)Br
InChI
InChI=1S/C17H16BrNO3/c1-19-5-4-17-9-2-3-12(20)16(17)22-15-13(21)7-10(18)8(14(15)17)6-11(9)19/h2-3,7,9,11,16,21H,4-6H2,1H3/t9-,11+,16-,17-/m0/s1
InChIKey
VZHSBJMGYUSHHY-ZCFJKREUSA-N
Compound name
(4R,4aR,7aR,12bS)-11-bromo-9-hydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

361.03137 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.03865 180.1
[M+Na]+ 384.02059 183.2
[M+NH4]+ 379.06519 187.0
[M+K]+ 399.99453 182.0
[M-H]- 360.02409 181.5
[M+Na-2H]- 382.00604 177.8
[M]+ 361.03082 179.9
[M]- 361.03192 179.9
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

patents stripe