CID 12986624

Dipropanoylmorphine

Structural Information

Molecular Formula
C23H27NO5
SMILES
CCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)CC)CCN3C
InChI
InChI=1S/C23H27NO5/c1-4-18(25)27-16-8-6-13-12-15-14-7-9-17(28-19(26)5-2)22-23(14,10-11-24(15)3)20(13)21(16)29-22/h6-9,14-15,17,22H,4-5,10-12H2,1-3H3/t14-,15+,17-,22-,23-/m0/s1
InChIKey
MTPLCRHXXMCRGG-KARMISDFSA-N
Compound name
[(4R,4aR,7S,7aR,12bS)-3-methyl-9-propanoyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

214
Patents

397.18893 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.19621 194.4
[M+Na]+ 420.17815 199.0
[M-H]- 396.18165 198.0
[M+NH4]+ 415.22275 210.3
[M+K]+ 436.15209 196.6
[M+H-H2O]+ 380.18619 185.6
[M+HCOO]- 442.18713 202.3
[M+CH3COO]- 456.20278 202.4
[M+Na-2H]- 418.16360 194.9
[M]+ 397.18838 198.2
[M]- 397.18948 198.2
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.