CID 5745686

Chlorocodeine

Structural Information

Molecular Formula
C17H18ClNO3
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)Cl
InChI
InChI=1S/C17H18ClNO3/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
YMUDSVAZEVOKAP-GLWLLPOHSA-N
Compound name
(4R,4aR,7S,7aR,12bS)-11-chloro-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

2
Patents

319.09753 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10481 169.3
[M+Na]+ 342.08675 182.9
[M+NH4]+ 337.13135 180.9
[M+K]+ 358.06069 175.5
[M-H]- 318.09025 172.6
[M+Na-2H]- 340.07220 170.4
[M]+ 319.09698 172.7
[M]- 319.09808 172.7
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