Spectrum CCMSLIB00000847712 for NCGC00180232-02!7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-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/C19H22O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,17,20,22-24H,3-4,8-9,12H2
C19H22O5
330.146723804
O=C(CCC1=CC=C(O)C=C1)CC(O)CCC2=CC=C(O)C(O)=C2
OAGXTVOZBKKJKA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
330.147
1
positive
C4_GC4_01_2799.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.9288975311201235
0.7308844550070058
348.181
[M+NH4]+
12.360823824438878 ppm
-0.004303804000016953 Da