CID 6474889

Chembl419981

Structural Information

Molecular Formula

C₁₉H₁₆O₆

SMILES

C\1OC/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)/C1=C/C3=CC(=C(C=C3)O)O

InChI

InChI=1S/C19H16O6/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8,20-23H,9-10H2/b13-5+,14-6+

InChIKey

WJXMHIODWHBGHP-ACFHMISVSA-N

Compound name

(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 340.0947 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	341.10198	178.2
[M+Na]+	363.08392	185.0
[M-H]-	339.08742	183.8
[M+NH4]+	358.12852	187.5
[M+K]+	379.05786	180.1
[M+H-H2O]+	323.09196	170.2
[M+HCOO]-	385.09290	192.5
[M+CH3COO]-	399.10855	202.2
[M+Na-2H]-	361.06937	178.1
[M]+	340.09415	174.3
[M]-	340.09525	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe