CID 5459823

Morphinone

Structural Information

Molecular Formula
C17H17NO3
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)C=C4
InChI
InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1
InChIKey
PFBSOANQDDTNGJ-YNHQPCIGSA-N
Compound name
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

47
References

1204
Patents

283.12085 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12813 162.4
[M+Na]+ 306.11007 170.4
[M-H]- 282.11357 166.1
[M+NH4]+ 301.15467 182.9
[M+K]+ 322.08401 166.3
[M+H-H2O]+ 266.11811 154.6
[M+HCOO]- 328.11905 172.9
[M+CH3COO]- 342.13470 173.1
[M+Na-2H]- 304.09552 167.4
[M]+ 283.12030 162.0
[M]- 283.12140 162.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe