Spectrum VF-NPL-QEHF007171 for (2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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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/C21H24O9/c1-28-16-8-11(2-3-12-6-13(23)9-14(24)7-12)4-5-15(16)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
C21H24O9
420.142032348
OC=1C=C(O)C=C(C=CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)C1
CVPYYBCSHSCXJQ-DXKBKAGUSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_505_p24_E06_POS_QEHF_774.raw
18
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.681951080438127
0.5878519816357065
459.1051940917969
[M+K]+
294.35139907409916 ppm
-0.13513825620310627 Da