CID 5492872

Tetrahydrodesoxycodeine

Structural Information

Molecular Formula
C18H25NO2
SMILES
CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C(=C(C=C4)OC)O
InChI
InChI=1S/C18H25NO2/c1-19-10-9-18-8-4-3-5-13(18)14(19)11-12-6-7-15(21-2)17(20)16(12)18/h6-7,13-14,20H,3-5,8-11H2,1-2H3/t13-,14+,18+/m0/s1
InChIKey
FOMOAEUYWZDTNS-PMUMKWKESA-N
Compound name
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

287.18854 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.19582 169.5
[M+Na]+ 310.17776 174.8
[M-H]- 286.18126 171.9
[M+NH4]+ 305.22236 187.8
[M+K]+ 326.15170 170.0
[M+H-H2O]+ 270.18580 160.6
[M+HCOO]- 332.18674 179.6
[M+CH3COO]- 346.20239 178.6
[M+Na-2H]- 308.16321 173.1
[M]+ 287.18799 164.4
[M]- 287.18909 164.4
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