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

literature stripe

Patent stripe

patents stripe