CID 5359460

Diacetyldihydromorphine

Structural Information

Molecular Formula
C21H25NO5
SMILES
CC(=O)O[C@H]1CC[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C
InChI
InChI=1S/C21H25NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4,6,14-15,17,20H,5,7-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1
InChIKey
NCXVKLDKUADJPV-PVHGPHFFSA-N
Compound name
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

611
Patents

371.17328 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.18056 185.9
[M+Na]+ 394.16250 190.5
[M-H]- 370.16600 189.5
[M+NH4]+ 389.20710 202.9
[M+K]+ 410.13644 188.5
[M+H-H2O]+ 354.17054 177.7
[M+HCOO]- 416.17148 193.1
[M+CH3COO]- 430.18713 194.3
[M+Na-2H]- 392.14795 186.6
[M]+ 371.17273 187.8
[M]- 371.17383 187.8
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.