CID 6474897

Schembl16093483

Structural Information

Molecular Formula
C19H16O6
SMILES
C1=CC(=C(C=C1/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)O)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/h1-11,20,22-25H/b5-1+,6-2+,14-11-
InChIKey
MQHBAUYEIFLTRU-XVVYLEPSSA-N
Compound name
(1E,4Z,6E)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

340.0947 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10198 178.0
[M+Na]+ 363.08392 183.9
[M-H]- 339.08742 178.2
[M+NH4]+ 358.12852 187.8
[M+K]+ 379.05786 177.5
[M+H-H2O]+ 323.09196 171.0
[M+HCOO]- 385.09290 193.0
[M+CH3COO]- 399.10855 200.0
[M+Na-2H]- 361.06937 176.0
[M]+ 340.09415 175.5
[M]- 340.09525 175.5
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.