CID 5492850

Acetyldihydropseudocodeine

Structural Information

Molecular Formula
C20H25NO4
SMILES
CC(=O)O[C@H]1CC[C@H]2[C@@]34[C@@H]1[C@@H](CC5=C3C(=C(C=C5)OC)O2)N(CC4)C
InChI
InChI=1S/C20H25NO4/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/h4-5,13-14,16,18H,6-10H2,1-3H3/t13-,14+,16+,18-,20-/m1/s1
InChIKey
HPGMEYZSERNHAC-PJMNMZBVSA-N
Compound name
[(4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-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

343.17834 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.185616 180.0
[M+Na]+ 366.167558 185.3
[M-H]- 342.171064 183.8
[M+NH4]+ 361.212163 198.4
[M+K]+ 382.141498 182.8
[M+H-H2O]+ 326.175600 171.5
[M+HCOO]- 388.176541 188.3
[M+CH3COO]- 402.192191 189.0
[M+Na-2H]- 364.153006 181.8
[M]+ 343.17779142 181.4
[M]- 343.17888858 181.4
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

No patent data available for this compound.