Spectrum CCMSLIB00000847816 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

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
n/a
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
n/a
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
403.138
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
420.142
1
positive
C11_GC11_01_2806.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.624216477434245
0.864807085114627
[M-H2O+H]+
8.279179834127776 ppm
0.0033376519999706034 Da