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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07068 157.5
[M+Na]+ 299.05262 169.8
[M+NH4]+ 294.09722 162.9
[M+K]+ 315.02656 166.3
[M-H]- 275.05612 158.3
[M+Na-2H]- 297.03807 160.2
[M]+ 276.06285 159.2
[M]- 276.06395 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe