Spectrum VF-NPL-QEHF022761 for [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate

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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/C24H30O11/c1-13(26)24(32,10-14-2-6-16(27)7-3-14)23(31)33-12-15-4-8-17(9-5-15)34-22-21(30)20(29)19(28)18(11-25)35-22/h2-9,13,18-22,25-30,32H,10-12H2,1H3
C24H30O11
494.17881178
O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(O)(CC3=CC=C(O)C=C3)C(O)C
FKMASXTUONWHBB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_UC_556_p7_D11_POS_QEHF_1416.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
0.7452908472009779
0.1485448034475399
512.212646484375
[M+NH4]+
9.264307817323552 ppm
-0.00474529562495718 Da