Spectrum VF-NPL-LTQ002470 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
35
MX_C2_569_p10_A02_NEG_iTree_05.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.09909805315250918
0.1429682698448759
355.1214652225889
M-H
50.712233285011564 ppm
0.01800900258888305 Da