Spectrum VF-NPL-QEHF007765 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
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
C16H20O9
356.11073222
O=C(O)C=CC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O
FQWZGEBZILOCET-QEQKPWIDSA-N

Mass Spectral Metadata

NameValue
[M+NH4]+
35HCD
MX_C2_569_p10_A02_POS_QEHF_106.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.7121411727507172
0.33224224582571404
374.1445617675781
12.696836750600715 ppm
-0.004750452421887985 Da