CID 5463872

Nicocodine

Structural Information

Molecular Formula
C24H24N2O4
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)OC(=O)C6=CN=CC=C6
InChI
InChI=1S/C24H24N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-8,10,13,16-17,19,22H,9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1
InChIKey
RYBGRHAWFUVMST-MJFIPZRTSA-N
Compound name
[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

793
Patents

404.1736 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.18088 196.8
[M+Na]+ 427.16282 210.6
[M+NH4]+ 422.20742 206.9
[M+K]+ 443.13676 202.7
[M-H]- 403.16632 201.8
[M+Na-2H]- 425.14827 199.7
[M]+ 404.17305 200.4
[M]- 404.17415 200.4
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