Spectrum VF-NPL-QTOF006050 for [(E)-3-acetyloxy-6,7-dihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-4-en-2-yl] acetate

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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
RAZHULSADOGMPF-BQYQJAHWSA-N
C16H22O8
342.13146766399996
O=C1OC(CC=C1)C(O)C(O)C=CC(OC(=O)C)C(OC(=O)C)C
InChI=1S/C16H22O8/c1-9(22-10(2)17)13(23-11(3)18)8-7-12(19)16(21)14-5-4-6-15(20)24-14/h4,6-9,12-14,16,19,21H,5H2,1-3H3/b8-7+

Mass Spectral Metadata

NameValue
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MX_C1_411
MS2
LC-ESI-QTOF
2.1543 minutes
2.3688971452068395
0.6560373850958383
360.1655
[M+NH4]+
12.626595273483922 ppm
-0.004547663999971974 Da