CID 5745705

Acetylallopseudocodeine

Structural Information

Molecular Formula
C20H23NO4
SMILES
CC(=O)O[C@@H]1C=C[C@H]2[C@@]34[C@@H]1[C@@H](CC5=C3C(=C(C=C5)OC)O2)N(CC4)C
InChI
InChI=1S/C20H23NO4/c1-11(22)24-14-6-7-16-20-8-9-21(2)13(18(14)20)10-12-4-5-15(23-3)19(25-16)17(12)20/h4-7,13-14,16,18H,8-10H2,1-3H3/t13-,14-,16+,18-,20-/m1/s1
InChIKey
BYUOHQHEMAZVPI-WPOPLXQKSA-N
Compound name
[(4R,4aR,5R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.16272 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.17000 179.1
[M+Na]+ 364.15194 185.4
[M-H]- 340.15544 183.4
[M+NH4]+ 359.19654 197.7
[M+K]+ 380.12588 182.8
[M+H-H2O]+ 324.15998 170.5
[M+HCOO]- 386.16092 188.9
[M+CH3COO]- 400.17657 188.7
[M+Na-2H]- 362.13739 181.9
[M]+ 341.16217 182.0
[M]- 341.16327 182.0
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

No patent data available for this compound.