Spectrum VF-NPL-LTQ000940 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
35
MX_C1_384_p6_F07_POS_iTree_06.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.5346646999582159
0.788661645401898
271.05195864722845
M+H
80940.6792879221 ppm
21.93912965522844 Da