CID 21676269

Dtxsid001112860

Structural Information

Molecular Formula

C₁₉H₁₈O₈

SMILES

CC(=O)OCC1(COC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)OC)O

InChI

InChI=1S/C19H18O8/c1-10(20)26-8-19(11-3-4-15(25-2)13(22)5-11)9-27-16-7-12(21)6-14(23)17(16)18(19)24/h3-7,21-23H,8-9H2,1-2H3

InChIKey

IOLHWMMZYCBLRD-UHFFFAOYSA-N

Compound name

[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2H-chromen-3-yl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 374.10016 Da
Monoisotopic Mass: 2.2
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]+	375.107436	182.2
[M+Na]+	397.089378	190.3
[M-H]-	373.092884	187.3
[M+NH4]+	392.133983	194.0
[M+K]+	413.063318	189.3
[M+H-H2O]+	357.097420	174.9
[M+HCOO]-	419.098361	196.9
[M+CH3COO]-	433.114011	212.2
[M+Na-2H]-	395.074826	185.2
[M]+	374.09961142	186.6
[M]-	374.10070858	186.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe