Spectrum VF-NPL-QTOF003388 for 3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
AKJIPZYHXYQVJT-UHFFFAOYSA-N
C14H14O6
278.079038168
O=C(O)CCC=1OC2=CC(OC)=CC(OC)=C2C(=O)C1
InChI=1S/C14H14O6/c1-18-9-6-11(19-2)14-10(15)5-8(3-4-13(16)17)20-12(14)7-9/h5-7H,3-4H2,1-2H3,(H,16,17)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
MX_UC_1107
2.4485 minutes
3.525716574141424
0.9557689856765179
301.0694
[M+Na]+
1.9657660324860333 ppm
5.918319999409505E-4 Da