CID 5486625

14-hydroxycodeinone butyrate

Structural Information

Molecular Formula
C22H25NO5
SMILES
CCCC(=O)O[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C
InChI
InChI=1S/C22H25NO5/c1-4-5-17(25)28-22-9-8-14(24)20-21(22)10-11-23(2)16(22)12-13-6-7-15(26-3)19(27-20)18(13)21/h6-9,16,20H,4-5,10-12H2,1-3H3/t16-,20+,21+,22-/m1/s1
InChIKey
SBHQSWHCUIYDHV-YPVJZLTNSA-N
Compound name
[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.17328 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.18056 190.4
[M+Na]+ 406.16250 201.4
[M+NH4]+ 401.20710 201.1
[M+K]+ 422.13644 193.0
[M-H]- 382.16600 192.6
[M+Na-2H]- 404.14795 191.5
[M]+ 383.17273 192.8
[M]- 383.17383 192.8
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.