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
2
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]+ 321.096876 170.7
[M+Na]+ 343.078818 173.6
[M-H]- 319.082324 168.1
[M+NH4]+ 338.123423 181.1
[M+K]+ 359.052758 171.2
[M+H-H2O]+ 303.086860 164.6
[M+HCOO]- 365.087801 183.4
[M+CH3COO]- 379.103451 199.1
[M+Na-2H]- 341.064266 165.6
[M]+ 320.08905142 168.7
[M]- 320.09014858 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.