CID 12313212

Neopinone

Structural Information

Molecular Formula
C18H19NO3
SMILES
CN1CC[C@]23[C@@H]4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4
InChI
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/t12-,17+,18+/m1/s1
InChIKey
LJVKMVSYTWPNGA-UUWFMWQGSA-N
Compound name
(4R,7aR,12bS)-9-methoxy-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
3
Annotation Hits

3
References

285
Patents

297.1365 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.143776 166.6
[M+Na]+ 320.125718 174.5
[M-H]- 296.129224 171.4
[M+NH4]+ 315.170323 187.2
[M+K]+ 336.099658 170.9
[M+H-H2O]+ 280.133760 158.1
[M+HCOO]- 342.134701 178.2
[M+CH3COO]- 356.150351 177.5
[M+Na-2H]- 318.111166 171.3
[M]+ 297.13595142 168.1
[M]- 297.13704858 168.1
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