CID 5745699

8-diethylaminomorphide

Structural Information

Molecular Formula
C21H28N2O2
SMILES
CCN(CC)[C@H]1C=C[C@H]2[C@@]34[C@@H]1[C@@H](CC5=C3C(=C(C=C5)O)O2)N(CC4)C
InChI
InChI=1S/C21H28N2O2/c1-4-23(5-2)14-7-9-17-21-10-11-22(3)15(19(14)21)12-13-6-8-16(24)20(25-17)18(13)21/h6-9,14-15,17,19,24H,4-5,10-12H2,1-3H3/t14-,15+,17-,19-,21+/m0/s1
InChIKey
QVAOKMBQTZBJJQ-XSLRHLANSA-N
Compound name
(4R,4aR,5S,7aS,12bS)-5-(diethylamino)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.2151 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.22238 182.1
[M+Na]+ 363.20432 187.2
[M-H]- 339.20782 186.0
[M+NH4]+ 358.24892 200.6
[M+K]+ 379.17826 183.6
[M+H-H2O]+ 323.21236 173.2
[M+HCOO]- 385.21330 192.1
[M+CH3COO]- 399.22895 190.9
[M+Na-2H]- 361.18977 184.5
[M]+ 340.21455 182.5
[M]- 340.21565 182.5
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.