Spectrum CCMSLIB00005721889 for NCGC00381266-01!4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one [IIN-based: Match]

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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
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
LC-ESI
Commercial
qTof
276.172
1
20200308_MSV000080492_NIH_Part1_TOF_Pos_IIN_robin_exportMerged_0i04min_200noise_mergeMSMSsum.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.9102072530129863
0.812108796686531
259.169
[M-H2O+H]+
14.760144924718357 ppm
0.0038253719999943314 Da