Spectrum CCMSLIB00000848552 for NCGC00381266-01!4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-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/C17H24O3/c1-11-7-8-16(15(10-11)6-5-9-18)13(3)17(20)12(2)14(4)19/h5-8,10,12-13,17-18,20H,9H2,1-4H3/b6-5+
C17H24O3
276.17254462799997
O=C(C)C(C)C(O)C(C1=CC=C(C=C1C=CCO)C)C
FTTQBBNJVTYJPS-AATRIKPKSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
276.173
1
positive
G9_RG9_01_2877.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.068217730295687
0.6852773998092122
259.169
[M-H2O+H]+
14.760144924718357 ppm
0.0038253719999943314 Da