Spectrum CCMSLIB00000853529 for NCGC00380733-01_C15H20O6_6-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-5-methyl-2-benzofuran-1(3H)-one

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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/c1-8-11(20-7-12(16)15(2,3)18)5-9-10(13(8)19-4)6-21-14(9)17/h5,12,16,18H,6-7H2,1-4H3
C15H20O6
296.12598835999995
O=C1OCC2=C(OC)C(=C(OCC(O)C(O)(C)C)C=C12)C
WVJWALIKYTWYOP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
296.126
1
positive
G2_RG2_01_7977.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.041118508389866
0.8470730778692979
297.133
[M+H]+
3.225356994914974 ppm
-9.583599999700709E-4 Da