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 170.7
[M+Na]+ 343.07882 173.6
[M-H]- 319.08232 168.1
[M+NH4]+ 338.12342 181.1
[M+K]+ 359.05276 171.2
[M+H-H2O]+ 303.08686 164.6
[M+HCOO]- 365.08780 183.4
[M+CH3COO]- 379.10345 199.1
[M+Na-2H]- 341.06427 165.6
[M]+ 320.08905 168.7
[M]- 320.09015 168.7
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.