Spectrum CCMSLIB00005721432 for NCGC00385431-01!2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid [IIN-based: Match]

Rating: (*)★(*)★(*)★(*)★(*)☆

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/C17H18O10/c18-7-12(22)16-15(11(21)6-13(26-16)17(24)25)27-14(23)4-2-8-1-3-9(19)10(20)5-8/h1-6,11-12,15-16,18-22H,7H2,(H,24,25)/b4-2+
C17H18O10
382.08999677599996
O=C(O)C=1OC(C(O)CO)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1
LYTOSEBVFHNSFK-DUXPYHPUSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
382.089
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
1.9134647742515984
0.57423389483108
383.096
[M+H]+
5.133898552740425 ppm
-0.001966775999960646 Da