Spectrum VF-NPL-QEHF002126 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/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
C13H10O4
230.0579088
O=C1C=C(OC=2C=C3OC=CC3=C(OC)C12)C
NZVQLVGOZRELTG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_55_p25_G10_POS_QEHF_80.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.310826638111754
0.6499782100793589
253.047119140625
[M+Na]+
2.2116804842535775 ppm
-5.596593749999101E-4 Da