Spectrum VF-NPL-QTOF000761 for (2R,3S,4S,5R,6R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]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
IEBFEMIXXHIISM-RJSCAXEBSA-N
C20H28O10
428.16824709599996
OCC1OC(OCC2OC(OCC=CC=3C=CC=CC3)C(O)C(O)C2O)C(O)C1O
InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13-,14-,15-,16+,17+,18-,19-,20-/m1/s1

Mass Spectral Metadata

NameValue
LC-ESI-QTOF
MS2
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_UC_243
1.6495 minutes
0.8569024439081749
0.3721480029187311
446.2015
[M+NH4]+
11.938767574680067 ppm
-0.005327095999973608 Da