Spectrum VF-NPL-LTQ002333 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
35
MX_C2_505_p24_E06_POS_iTree_06.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.2985911785873349
0.43077601260113896
459.1484721909221
M-H
87147.66195777236 ppm
40.013715842922124 Da