Spectrum VF-NPL-QTOF002096 for (Z)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

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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
C16H20O9
FQWZGEBZILOCET-QEQKPWIDSA-N
356.11073222
O=C(O)C=CC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O
InChI=1S/C16H20O9/c1-23-9-4-2-8(3-5-12(18)19)10(6-9)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3-/t11-,13-,14+,15-,16-/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
10 V
MX_C2_569
0.997 minutes
1.2131429744951356
0.5521251614461167
355.1038
[M-H]-
0.9681112958524881 ppm
3.4377999998014275E-4 Da