Spectrum VF-NPL-QEHF001423 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
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
C14H16O4
248.104858992
O=C1OC(CCC=2C=CC=CC2)C(O)C(OC)=C1
VJCNEDVMYQCMBK-FZMZJTMJSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_384_p6_F07_POS_QEHF_148.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.227534399424908
0.5911683938392994
249.1121368408203
[M+H]+
2.7784723316554727 ppm
-6.921511796917912E-4 Da