Spectrum CCMSLIB00005721410 for NCGC00380227-01!(E)-3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid [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/C21H24O9/c1-27-15-10-13(5-6-14(15)23)20(26)18(11-22)30-21-16(28-2)8-12(4-7-19(24)25)9-17(21)29-3/h4-10,18,20,22-23,26H,11H2,1-3H3,(H,24,25)/b7-4+
C21H24O9
420.142032348
O=C(O)C=CC=1C=C(OC)C(OC(CO)C(O)C2=CC=C(O)C(OC)=C2)=C(OC)C1
ZWBYHLQWDBQQQU-QPJJXVBHSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
420.144
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
4.3877885420028235
0.8780472594768829
403.141
[M-H2O+H]+
15.720683334151946 ppm
0.00633765200001335 Da