Spectrum CCMSLIB00000848967 for NCGC00384813-01!6-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic 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
n/a
InChI=1S/C18H14O8/c19-11-4-3-10(8-12(11)20)16-17(18(23)24)26-14-7-9(2-6-15(21)22)1-5-13(14)25-16/h1-8,16-17,19-20H,(H,21,22)(H,23,24)/b6-2+
C18H14O8
358.068867408
O=C(O)C=CC1=CC=C2OC(C3=CC=C(O)C(O)=C3)C(OC2=C1)C(=O)O
XOLNJKHCNSNACU-QHHAFSJGSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
358.069
1
positive
A10_GA10_01_2609.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.046847755155267
0.8846127709862872
376.103
[M+NH4]+
11.824973478097057 ppm
-0.004447408000032738 Da