CID 131751442

(2e,4z,6e)-8-(2-hydroxy-3-methylpentanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid

Structural Information

Molecular Formula
C17H24O6
SMILES
CCC(C)C(C(=O)OC(/C=C/C=C\C=C\C(=O)O)C1(CO1)C)O
InChI
InChI=1S/C17H24O6/c1-4-12(2)15(20)16(21)23-13(17(3)11-22-17)9-7-5-6-8-10-14(18)19/h5-10,12-13,15,20H,4,11H2,1-3H3,(H,18,19)/b6-5-,9-7+,10-8+
InChIKey
PXZGUAVTZUPRMI-WDGPHVMXSA-N
Compound name
(2E,4Z,6E)-8-(2-hydroxy-3-methylpentanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1573 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16458 175.2
[M+Na]+ 347.14652 180.2
[M-H]- 323.15002 176.7
[M+NH4]+ 342.19112 183.8
[M+K]+ 363.12046 177.9
[M+H-H2O]+ 307.15456 170.4
[M+HCOO]- 369.15550 189.1
[M+CH3COO]- 383.17115 205.2
[M+Na-2H]- 345.13197 173.4
[M]+ 324.15675 181.2
[M]- 324.15785 181.2
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

No patent data available for this compound.