CID 5281678

Patuletin

Structural Information

Molecular Formula

C₁₆H₁₂O₈

SMILES

COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O

InChI

InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3

InChIKey

JMIFIYIEXODVTO-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 40
References: 395
Patents: 332.05322 Da
Monoisotopic Mass: 2.1
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]+	333.06050	170.4
[M+Na]+	355.04244	181.3
[M-H]-	331.04594	174.4
[M+NH4]+	350.08704	181.2
[M+K]+	371.01638	179.0
[M+H-H2O]+	315.05048	163.2
[M+HCOO]-	377.05142	186.5
[M+CH3COO]-	391.06707	202.5
[M+Na-2H]-	353.02789	173.8
[M]+	332.05267	174.7
[M]-	332.05377	174.7

Literature stripe

literature stripe

Patent stripe

patents stripe