CID 54692813

(2e,4z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid

Structural Information

Molecular Formula
C8H8O7
SMILES
C(/C(=C\C=C(\C(=O)O)/O)/C(=O)O)C(=O)O
InChI
InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1+,5-2-
InChIKey
HJIBROWPWNLWHX-IKENXXAYSA-N
Compound name
(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

70
Patents

216.02701 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.03429 142.7
[M+Na]+ 239.01623 147.4
[M-H]- 215.01973 137.2
[M+NH4]+ 234.06083 157.5
[M+K]+ 254.99017 146.2
[M+H-H2O]+ 199.02427 138.1
[M+HCOO]- 261.02521 157.4
[M+CH3COO]- 275.04086 176.9
[M+Na-2H]- 237.00168 140.7
[M]+ 216.02646 140.3
[M]- 216.02756 140.3
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

patents stripe