Spectrum VF-NPL-QEHF001123 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
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
C16H20O5
292.13107374
O=C1OC(CC(OC)=C1)CCC2=CC=C(OC)C(OC)=C2
HEURTYMJWQPWNN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_222_p12_C07_POS_QEHF_340.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
0.9696482263712382
0.17705736871548244
315.1202697753906
[M+Na]+
1.8214144389444882 ppm
-5.739646093729789E-4 Da