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]+ 173.04445 134.7
[M+Na]+ 195.02639 140.5
[M-H]- 171.02989 130.9
[M+NH4]+ 190.07099 152.4
[M+K]+ 211.00033 139.2
[M+H-H2O]+ 155.03443 130.5
[M+HCOO]- 217.03537 151.7
[M+CH3COO]- 231.05102 171.4
[M+Na-2H]- 193.01184 134.7
[M]+ 172.03662 132.3
[M]- 172.03772 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.