CID 49776865

Chembl2048833

Structural Information

Molecular Formula

C₁₉H₁₆O₆

SMILES

CCOC(=O)CC1=C2C(=CC(=C1)O)OC(=CC2=O)C3=CC=C(C=C3)O

InChI

InChI=1S/C19H16O6/c1-2-24-18(23)8-12-7-14(21)9-17-19(12)15(22)10-16(25-17)11-3-5-13(20)6-4-11/h3-7,9-10,20-21H,2,8H2,1H3

InChIKey

LMRSBJOFWPRFJK-UHFFFAOYSA-N

Compound name

ethyl 2-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 340.0947 Da
Monoisotopic Mass: 2.6
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	176.0
[M+Na]+	363.08392	185.1
[M-H]-	339.08742	182.7
[M+NH4]+	358.12852	188.0
[M+K]+	379.05786	182.5
[M+H-H2O]+	323.09196	167.9
[M+HCOO]-	385.09290	194.9
[M+CH3COO]-	399.10855	207.9
[M+Na-2H]-	361.06937	179.9
[M]+	340.09415	181.0
[M]-	340.09525	181.0

Literature stripe

literature stripe

Patent stripe

patents stripe