Spectrum CCMSLIB00000853354 for NCGC00380589-01_C15H20O6_(2S,3S)-2-[(1E,3R,4S)-3,4-Dihydroxy-1-penten-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate

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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
n/a
n/a
InChI=1S/C15H20O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10-13,16-17H,1-3H3/b6-5+,9-4+/t10-,11+,12-,13-/m0/s1
C15H20O6
296.12598835999995
O=C1OC(C=CC(O)C(O)C)C(OC(=O)C(=CC)C)C=C1
JTHHOHSDOJJNFN-ZXSHYABSSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
296.126
1
positive
C11_GC11_01_7905.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.443748683806244
0.575203347203808
319.115
[M+Na]+
2.3764473621215916 ppm
-7.583599999634316E-4 Da