Spectrum VF-NPL-QTOF003402 for 3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxopropanoic 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
XUXBOSSCMLZGTA-UHFFFAOYSA-N
C15H16O5
276.099773612
O=C(O)CC(=O)C1=CC=C(OC)C=2C=CC(OC21)(C)C
InChI=1S/C15H16O5/c1-15(2)7-6-10-12(19-3)5-4-9(14(10)20-15)11(16)8-13(17)18/h4-7H,8H2,1-3H3,(H,17,18)

Mass Spectral Metadata

NameValue
0.6217754675086151
275.0927
[M-H]-
0.735708363002946 ppm
2.023879999910605E-4 Da
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
10 V
MX_C1_194
3.09 minutes
1.862672834919679