CID 5464304

Nicodicodine

Structural Information

Molecular Formula
C24H26N2O4
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)OC(=O)C6=CN=CC=C6
InChI
InChI=1S/C24H26N2O4/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/h3-5,7,10,13,16-17,19,22H,6,8-9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1
InChIKey
GTGRMWCOZHEYRL-MJFIPZRTSA-N
Compound name
[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

358
Patents

406.18927 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.19655 195.7
[M+Na]+ 429.17849 200.2
[M-H]- 405.18199 201.0
[M+NH4]+ 424.22309 209.2
[M+K]+ 445.15243 196.6
[M+H-H2O]+ 389.18653 183.7
[M+HCOO]- 451.18747 202.5
[M+CH3COO]- 465.20312 202.9
[M+Na-2H]- 427.16394 196.8
[M]+ 406.18872 196.1
[M]- 406.18982 196.1
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.