Spectrum CCMSLIB00000845878 for NCGC00380428-01!4-hydroxy-5-methyl-3-[2-methyl-1-(4-methyl-5-oxooxolan-2-yl)but-3-en-2-yl]chromen-2-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/C20H22O5/c1-5-20(4,10-13-9-12(3)18(22)24-13)16-17(21)15-11(2)7-6-8-14(15)25-19(16)23/h5-8,12-13,21H,1,9-10H2,2-4H3
C20H22O5
342.146723804
O=C1OC2=CC=CC(=C2C(O)=C1C(C=C)(C)CC3OC(=O)C(C)C3)C
VKRXLYDRMJTDGD-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
342.147
1
negative
A10_RA10_01_2972.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.4204461791171967
0.6464729157723416
387.145
[M+FA-H]-