CID 71316057

Diethylmorphine

Structural Information

Molecular Formula
C21H27NO3
SMILES
CCO[C@H]1C=C[C@H]2[C@@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OCC)CCN3C
InChI
InChI=1S/C21H27NO3/c1-4-23-16-8-6-13-12-15-14-7-9-17(24-5-2)20-21(14,10-11-22(15)3)18(13)19(16)25-20/h6-9,14-15,17,20H,4-5,10-12H2,1-3H3/t14-,15-,17-,20-,21-/m0/s1
InChIKey
GKHGIPSRKBPTHM-XTNBKJMLSA-N
Compound name
(4S,4aR,7S,7aR,12bS)-7,9-diethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

341.1991 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.20638 182.4
[M+Na]+ 364.18832 195.0
[M+NH4]+ 359.23292 193.8
[M+K]+ 380.16226 186.7
[M-H]- 340.19182 186.4
[M+Na-2H]- 362.17377 183.5
[M]+ 341.19855 185.6
[M]- 341.19965 185.6
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

patents stripe