Spectrum CCMSLIB00000847170 for NCGC00384926-01!1,8-dihydroxy-3-(hydroxymethyl)-6-methoxyanthracene-9,10-dione

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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/C16H12O6/c1-22-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-7(6-17)3-11(13)18/h2-5,17-19H,6H2,1H3
C16H12O6
300.06338810399996
O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(O)C=C(C=C13)CO
WJXSYUJKJSOJOG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
300.063
1
positive
E5_GE5_01_2630.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.3714904017382303
0.6527841460925093
301.07
[M+H]+
4.5109243696222405 ppm
-0.001358103999962168 Da