CID 5493042

Bromocodeine

Structural Information

Molecular Formula
C17H18BrNO3
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C(C=C(C(=C52)O[C@H]3[C@H](C=C4)O)O)Br
InChI
InChI=1S/C17H18BrNO3/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/h2-3,7,9,11-12,16,20-21H,4-6H2,1H3/t9-,11+,12-,16-,17-/m0/s1
InChIKey
DWDDALBPKRAHTN-GLWLLPOHSA-N
Compound name
(4R,4aR,7S,7aR,12bS)-11-bromo-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

363.047 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.05428 182.0
[M+Na]+ 386.03622 184.6
[M+NH4]+ 381.08082 188.8
[M+K]+ 402.01016 183.7
[M-H]- 362.03972 183.2
[M+Na-2H]- 384.02167 179.2
[M]+ 363.04645 181.7
[M]- 363.04755 181.7
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