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]+ 341.222376 182.1
[M+Na]+ 363.204318 187.2
[M-H]- 339.207824 186.0
[M+NH4]+ 358.248923 200.6
[M+K]+ 379.178258 183.6
[M+H-H2O]+ 323.212360 173.2
[M+HCOO]- 385.213301 192.1
[M+CH3COO]- 399.228951 190.9
[M+Na-2H]- 361.189766 184.5
[M]+ 340.21455142 182.5
[M]- 340.21564858 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.