CID 5469425

V9wsk3jjl2

Structural Information

Molecular Formula
C19H16O6
SMILES
C1=CC(=C(C=C1/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C19H16O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h1-10,22-25H,11H2/b5-1+,6-2+
InChIKey
OJFGQVZAISEIPG-IJIVKGSJSA-N
Compound name
(1E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-diene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

128
Patents

340.0947 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10198 177.2
[M+Na]+ 363.08392 183.4
[M-H]- 339.08742 178.7
[M+NH4]+ 358.12852 187.6
[M+K]+ 379.05786 177.8
[M+H-H2O]+ 323.09196 169.9
[M+HCOO]- 385.09290 193.6
[M+CH3COO]- 399.10855 202.7
[M+Na-2H]- 361.06937 175.7
[M]+ 340.09415 176.6
[M]- 340.09525 176.6
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.