CID 5492802

Dihydropseudocodeine

Structural Information

Molecular Formula
C18H23NO3
SMILES
CN1CC[C@]23[C@@H]4CC[C@@H]([C@H]2[C@H]1CC5=C3C(=C(C=C5)OC)O4)O
InChI
InChI=1S/C18H23NO3/c1-19-8-7-18-14-6-4-12(20)16(18)11(19)9-10-3-5-13(21-2)17(22-14)15(10)18/h3,5,11-12,14,16,20H,4,6-9H2,1-2H3/t11-,12+,14+,16-,18-/m1/s1
InChIKey
QDERMCWKZCSKSY-CVXFFHBFSA-N
Compound name
(4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

301.1678 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.175076 169.3
[M+Na]+ 324.157018 175.5
[M-H]- 300.160524 172.2
[M+NH4]+ 319.201623 189.0
[M+K]+ 340.130958 171.8
[M+H-H2O]+ 284.165060 161.2
[M+HCOO]- 346.166001 177.7
[M+CH3COO]- 360.181651 178.9
[M+Na-2H]- 322.142466 172.7
[M]+ 301.16725142 168.4
[M]- 301.16834858 168.4
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.