Spectrum CCMSLIB00000852620 for NCGC00168800-03_C21H22O11_2,6-Dihydroxy-2-(4-hydroxybenzyl)-3-oxo-2,3-dihydro-1-benzofuran-4-yl beta-D-glucopyranoside

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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
n/a
n/a
InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-12-5-11(24)6-13-15(12)19(28)21(29,32-13)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2/t14-,16-,17+,18-,20-,21?/m1/s1
C21H22O11
450.116211524
O=C1C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2OC1(O)CC4=CC=C(O)C=C4
KJIWCKSQHHNTTL-CTAUWVKESA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
450.116
1
positive
E7_RE7_01_8130.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.971107974641259
0.5266141283938651
451.123
[M+H]+
2.619072847102153 ppm
-0.0011815240000032645 Da