Spectrum VF-NPL-QEHF007334 for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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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/C21H22O10/c22-12-3-5-13(6-4-12)30-21-20(28)19(27)18(26)16(31-21)10-29-17(25)8-2-11-1-7-14(23)15(24)9-11/h1-9,16,18-24,26-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/m1/s1
C21H22O10
434.12129690399996
O=C(OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3
OONDLKCAZJZRCW-CTPWMPFQSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_526_p02_H07_POS_QEHF_892.raw
16
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.197827331627376
0.7368366591790514
457.1105041503906
[M+Na]+
1.2311106488449377 ppm
-5.62753609358424E-4 Da