CID 5492803

Desocodeine

Structural Information

Molecular Formula
C18H23NO2
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3CCC4
InChI
InChI=1S/C18H23NO2/c1-19-9-8-18-12-4-3-5-15(18)21-17-14(20-2)7-6-11(16(17)18)10-13(12)19/h6-7,12-13,15H,3-5,8-10H2,1-2H3/t12-,13+,15-,18+/m0/s1
InChIKey
ZJWPQUSUXBOTPF-SCGCMHLBSA-N
Compound name
(4R,4aR,7aS,12bS)-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

53
Patents

285.17288 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.18016 165.7
[M+Na]+ 308.16210 171.5
[M-H]- 284.16560 169.6
[M+NH4]+ 303.20670 186.5
[M+K]+ 324.13604 167.9
[M+H-H2O]+ 268.17014 156.9
[M+HCOO]- 330.17108 175.5
[M+CH3COO]- 344.18673 175.7
[M+Na-2H]- 306.14755 169.7
[M]+ 285.17233 164.5
[M]- 285.17343 164.5
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