Spectrum VF-NPL-QEHF022758 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_1414.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.9855764564727862
0.6361348514848552
533.1419677734375
[M+K]+
253.4859657118037 ppm
-0.1351440065625411 Da