CID 5359353

Metopon

Structural Information

Molecular Formula
C18H21NO3
SMILES
C[C@]12C(=O)CC[C@@H]3[C@]14CCN([C@@H]3CC5=C4C(=C(C=C5)O)O2)C
InChI
InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
InChIKey
NPZXCTIHHUUEEJ-CMKMFDCUSA-N
Compound name
(4R,4aR,7aR,12bS)-9-hydroxy-3,7a-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

9459
Patents

299.15213 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 169.8
[M+Na]+ 322.14135 181.5
[M+NH4]+ 317.18595 182.4
[M+K]+ 338.11529 172.7
[M-H]- 298.14485 172.9
[M+Na-2H]- 320.12680 171.6
[M]+ 299.15158 172.7
[M]- 299.15268 172.7
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