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]+ 295.08122 154.2
[M+Na]+ 317.06316 166.2
[M-H]- 293.06666 161.1
[M+NH4]+ 312.10776 175.0
[M+K]+ 333.03710 165.3
[M+H-H2O]+ 277.07120 155.7
[M+HCOO]- 339.07214 162.6
[M+CH3COO]- 353.08779 167.0
[M+Na-2H]- 315.04861 160.2
[M]+ 294.07339 164.5
[M]- 294.07449 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.