CID 169544382

764660-81-3

Structural Information

Molecular Formula

C₂₁H₁₈O₈

SMILES

COC1=CC(=CC(=C1O)C=CC2=CCC3=C(O2)C(=CC(=C3)C(=O)O)OC)C(=O)O

InChI

InChI=1S/C21H18O8/c1-27-16-9-13(20(23)24)7-11(18(16)22)3-5-15-6-4-12-8-14(21(25)26)10-17(28-2)19(12)29-15/h3,5-10,22H,4H2,1-2H3,(H,23,24)(H,25,26)

InChIKey

GGHCGQFEEFGDNG-UHFFFAOYSA-N

Compound name

2-[2-(5-carboxy-2-hydroxy-3-methoxyphenyl)ethenyl]-8-methoxy-4H-chromene-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 398.10016 Da
Monoisotopic Mass: 3.2
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]+	399.107436	189.2
[M+Na]+	421.089378	196.1
[M-H]-	397.092884	194.0
[M+NH4]+	416.133983	197.7
[M+K]+	437.063318	194.4
[M+H-H2O]+	381.097420	180.9
[M+HCOO]-	443.098361	203.8
[M+CH3COO]-	457.114011	218.5
[M+Na-2H]-	419.074826	189.4
[M]+	398.09961142	193.7
[M]-	398.10070858	193.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.