CID 91825649

Cis,cis-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate

Structural Information

Molecular Formula
C7H8O5
SMILES
C/C(=C/O)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,8-9H,1H3,(H,11,12)/b4-3-,5-2-
InChIKey
ZHVWYRGNSOILED-DSLBBWRCSA-N
Compound name
(3Z,5Z)-4,6-dihydroxy-5-methyl-2-oxohexa-3,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

172.03717 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.044446 134.7
[M+Na]+ 195.026388 140.5
[M-H]- 171.029894 130.9
[M+NH4]+ 190.070993 152.4
[M+K]+ 211.000328 139.2
[M+H-H2O]+ 155.034430 130.5
[M+HCOO]- 217.035371 151.7
[M+CH3COO]- 231.051021 171.4
[M+Na-2H]- 193.011836 134.7
[M]+ 172.03662142 132.3
[M]- 172.03771858 132.3
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.