CID 51346758

(2e,4z)-7-[3-(1-carboxylatoethyl)phenyl]-2,7-dihydroxy-6-oxohepta-2,4-dienoate

Structural Information

Molecular Formula
C16H16O7
SMILES
CC(C1=CC(=CC=C1)C(C(=O)/C=C\C=C(/C(=O)O)\O)O)C(=O)O
InChI
InChI=1S/C16H16O7/c1-9(15(20)21)10-4-2-5-11(8-10)14(19)12(17)6-3-7-13(18)16(22)23/h2-9,14,18-19H,1H3,(H,20,21)(H,22,23)/b6-3-,13-7+
InChIKey
MNIHXBIVZXUMKX-VQOXRLQQSA-N
Compound name
(2E,4Z)-7-[3-(1-carboxyethyl)phenyl]-2,7-dihydroxy-6-oxohepta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.0896 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09688 171.5
[M+Na]+ 343.07882 176.9
[M+NH4]+ 338.12342 172.9
[M+K]+ 359.05276 177.2
[M-H]- 319.08232 166.4
[M+Na-2H]- 341.06427 170.0
[M]+ 320.08905 169.9
[M]- 320.09015 169.9
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.