CID 442292

Picrotoxinin

Structural Information

Molecular Formula
C15H16O6
SMILES
CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C
InChI
InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1
InChIKey
PIMZUZSSNYHVCU-YKWPQBAZSA-N
Compound name
(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

186
References

494
Patents

292.0947 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.10198 156.0
[M+Na]+ 315.08392 167.8
[M-H]- 291.08742 162.7
[M+NH4]+ 310.12852 176.9
[M+K]+ 331.05786 166.2
[M+H-H2O]+ 275.09196 157.1
[M+HCOO]- 337.09290 163.9
[M+CH3COO]- 351.10855 168.5
[M+Na-2H]- 313.06937 160.9
[M]+ 292.09415 165.0
[M]- 292.09525 165.0
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

No patent data available for this compound.