CID 625501

Desmethyl dihydrocodeine

Structural Information

Molecular Formula
C17H21NO3
SMILES
COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(CC5)O)C=C1
InChI
InChI=1S/C17H21NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2,5,10-12,16,18-19H,3-4,6-8H2,1H3
InChIKey
IKGNKASQBMZRJL-UHFFFAOYSA-N
Compound name
9-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

15
Patents

287.15213 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.159406 164.3
[M+Na]+ 310.141348 169.7
[M-H]- 286.144854 165.7
[M+NH4]+ 305.185953 183.6
[M+K]+ 326.115288 165.4
[M+H-H2O]+ 270.149390 156.5
[M+HCOO]- 332.150331 171.6
[M+CH3COO]- 346.165981 173.4
[M+Na-2H]- 308.126796 168.6
[M]+ 287.15158142 161.1
[M]- 287.15267858 161.1
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