Spectrum VF-NPL-QTOF001155 for (2S,3S)-3-hydroxy-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one

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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
VJCNEDVMYQCMBK-FZMZJTMJSA-N
C14H16O4
248.104858992
O=C1OC(CCC=2C=CC=CC2)C(O)C(OC)=C1
InChI=1S/C14H16O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-6,9,11,14,16H,7-8H2,1H3/t11-,14-/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_C1_384
3.396 minutes
2.743727109390768
0.7598420057634528
249.1118
[M+H]+
4.130643349757659 ppm
-0.00102899200001616 Da