Spectrum VF-NPL-QEHF003942 for (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

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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/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
C12H8O4
216.042258736
O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1
QXKHYNVANLEOEG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_15_p25_B11_POS_QEHF_38.raw
8
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.667963214155444
0.5289982803958349
217.04953002929693
[M+H]+
3.219111798961547 ppm
-6.987067030763683E-4 Da