CID 54750155

Heptaketide pyrone

Structural Information

Molecular Formula

C₁₄H₁₂O₆

SMILES

CC1=CC(=CC(=C1C(=O)CC2=CC(=CC(=O)O2)O)O)O

InChI

InChI=1S/C14H12O6/c1-7-2-8(15)4-11(17)14(7)12(18)6-10-3-9(16)5-13(19)20-10/h2-5,15-17H,6H2,1H3

InChIKey

JIBVOQAUTOPGPH-UHFFFAOYSA-N

Compound name

6-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-4-hydroxypyran-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 276.0634 Da
Monoisotopic Mass: 1.6
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]+	277.070676	157.2
[M+Na]+	299.052618	166.8
[M-H]-	275.056124	162.1
[M+NH4]+	294.097223	170.4
[M+K]+	315.026558	164.6
[M+H-H2O]+	259.060660	150.5
[M+HCOO]-	321.061601	176.7
[M+CH3COO]-	335.077251	193.4
[M+Na-2H]-	297.038066	160.1
[M]+	276.06285142	160.1
[M]-	276.06394858	160.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.