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

literature stripe

Patent stripe

patents stripe