CID 5459910

Codeinone

Structural Information

Molecular Formula
C18H19NO3
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)C=C4
InChI
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
InChIKey
XYYVYLMBEZUESM-CMKMFDCUSA-N
Compound name
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

39
References

1414
Patents

297.1365 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14378 166.6
[M+Na]+ 320.12572 174.5
[M-H]- 296.12922 171.4
[M+NH4]+ 315.17032 187.2
[M+K]+ 336.09966 170.9
[M+H-H2O]+ 280.13376 158.1
[M+HCOO]- 342.13470 178.2
[M+CH3COO]- 356.15035 177.5
[M+Na-2H]- 318.11117 171.3
[M]+ 297.13595 168.1
[M]- 297.13705 168.1
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