CID 54003552

Neomorphinone

Structural Information

Molecular Formula
C17H17NO3
SMILES
CN1CC[C@]23[C@@H]4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)O)O4
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/h2-4,11,16,19H,5-8H2,1H3/t11-,16+,17+/m1/s1
InChIKey
KNHGELGZIJONEB-NVGVWMPQSA-N
Compound name
(4R,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

283.12085 Da
Monoisotopic Mass

1.3
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

No literature data available for this compound.

Patent stripe

patents stripe