Spectrum CCMSLIB00000850681 for NCGC00381179-01_C17H14O4_

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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/C17H14O4/c18-13-8-6-12(7-9-13)16-15(19)14(17(20)21-16)10-11-4-2-1-3-5-11/h1-9,16,18-19H,10H2
C17H14O4
282.089208928
O=C1OC(C2=CC=C(O)C=C2)C(O)=C1CC=3C=CC=CC3
AHKPCKHDSIQVNI-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
282.089
1
positive
A9_RA9_01_7944.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.6036392158377493
0.7808331770941918
265.085
[M-H2O+H]+
11.924748665352082 ppm
0.0031610719999548564 Da