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]+ 302.17508 169.3
[M+Na]+ 324.15702 175.5
[M-H]- 300.16052 172.2
[M+NH4]+ 319.20162 189.0
[M+K]+ 340.13096 171.8
[M+H-H2O]+ 284.16506 161.2
[M+HCOO]- 346.16600 177.7
[M+CH3COO]- 360.18165 178.9
[M+Na-2H]- 322.14247 172.7
[M]+ 301.16725 168.4
[M]- 301.16835 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.