CID 5745682

Chlorodihydrocodide

Structural Information

Molecular Formula
C18H22ClNO2
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)Cl
InChI
InChI=1S/C18H22ClNO2/c1-20-8-7-18-11-4-5-12(19)17(18)22-16-14(21-2)6-3-10(15(16)18)9-13(11)20/h3,6,11-13,17H,4-5,7-9H2,1-2H3/t11-,12-,13+,17-,18-/m0/s1
InChIKey
LBXQDFZPYYNEHR-AFSSITGASA-N
Compound name
(4R,4aR,7S,7aR,12bS)-7-chloro-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

319.1339 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14118 172.0
[M+Na]+ 342.12312 185.7
[M+NH4]+ 337.16772 184.7
[M+K]+ 358.09706 176.9
[M-H]- 318.12662 176.5
[M+Na-2H]- 340.10857 173.7
[M]+ 319.13335 175.9
[M]- 319.13445 175.9
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