Spectrum VF-NPL-QEHF009475 for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl 3,4-dihydroxy-2-methylidenebutanoate

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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/C20H24O10/c1-11(13(22)9-21)19(27)28-10-14-16(24)17(25)18(26)20(29-14)30-15(23)8-7-12-5-3-2-4-6-12/h2-8,13-14,16-18,20-22,24-26H,1,9-10H2/b8-7+/t13?,14-,16-,17+,18-,20+/m1/s1
C20H24O10
424.13694696799996
O=C(OC1OC(COC(=O)C(=C)C(O)CO)C(O)C(O)C1O)C=CC=2C=CC=CC2
MYWZGSROPRXVPM-AUMMCNCRSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_721_p17_B10_POS_QEHF_462.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.460944166528776
0.2669722047116127
447.1261596679688
[M+Na]+
1.2464044411748254 ppm
-5.573000311756005E-4 Da