CID 201410

Alpha-picrotoxinone

Structural Information

Molecular Formula
C14H14O7
SMILES
CC(=O)C1[C@H]2[C@@H]3[C@@]4([C@]([C@@H]1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C
InChI
InChI=1S/C14H14O7/c1-4(15)6-7-10(16)19-8(6)9-12(2)13(7,18)3-5-14(12,21-5)11(17)20-9/h5-9,18H,3H2,1-2H3/t5?,6?,7-,8-,9+,12+,13+,14?/m0/s1
InChIKey
ZRGJWHULBHRBFW-ZWOMCJPNSA-N
Compound name
(1R,8S,9S,12R,13R)-14-acetyl-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.07394 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.081216 154.2
[M+Na]+ 317.063158 166.2
[M-H]- 293.066664 161.1
[M+NH4]+ 312.107763 175.0
[M+K]+ 333.037098 165.3
[M+H-H2O]+ 277.071200 155.7
[M+HCOO]- 339.072141 162.6
[M+CH3COO]- 353.087791 167.0
[M+Na-2H]- 315.048606 160.2
[M]+ 294.07339142 164.5
[M]- 294.07448858 164.5
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.