Spectrum CCMSLIB00000846931 for NCGC00169045-03!(2Z)-4,6-dihydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-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/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3-
C15H10O7
302.04265266
O=C1C(OC=2C=C(O)C=C(O)C12)=CC3=CC(O)=C(O)C(O)=C3
ACAAVKGSTVOIQB-BASWHVEKSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
302.043
1
positive
E10_RE10_01_2766.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.6804156932476553
0.6914162678018074
303.05
[M+H]+
2.0546444480328305 ppm
-6.226599999763494E-4 Da