Spectrum VF-NPL-QTOF002880 for 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-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
HEURTYMJWQPWNN-UHFFFAOYSA-N
C16H20O5
292.13107374
O=C1OC(CC(OC)=C1)CCC2=CC=C(OC)C(OC)=C2
InChI=1S/C16H20O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h5,7-8,10,12H,4,6,9H2,1-3H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_C1_222
4.2767 minutes
2.7820887207979483
0.718662945416384
310.1649
[M+NH4]+
15.326492456149568 ppm
-0.004753740000012385 Da