CID 44237365

Heptaketide pyrone intermediate

Structural Information

Molecular Formula

C₁₄H₁₂O₆

SMILES

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

InChI

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

InChIKey

QIINDYLWHQVGEZ-UHFFFAOYSA-N

Compound name

4-(7-hydroxy-5-methyl-4-oxochromen-2-yl)-3-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1
Patents: 276.0634 Da
Monoisotopic Mass: 0.9
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	155.9
[M+Na]+	299.052618	165.2
[M-H]-	275.056124	159.4
[M+NH4]+	294.097223	170.7
[M+K]+	315.026558	163.6
[M+H-H2O]+	259.060660	149.8
[M+HCOO]-	321.061601	174.5
[M+CH3COO]-	335.077251	196.2
[M+Na-2H]-	297.038066	159.8
[M]+	276.06285142	160.3
[M]-	276.06394858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe