Spectrum CCMSLIB00000849991 for NCGC00384770-01_C19H28O13_5-Hydroxy-2,3-dimethoxyphenyl 4-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-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/C19H28O13/c1-27-9-3-8(22)4-10(14(9)28-2)30-17-13(24)12(23)15(11(5-20)31-17)32-18-16(25)19(26,6-21)7-29-18/h3-4,11-13,15-18,20-26H,5-7H2,1-2H3/t11-,12-,13-,15-,16+,17-,18+,19-/m1/s1
C19H28O13
464.15299095599994
OC=1C=C(OC)C(OC)=C(OC2OC(CO)C(OC3OCC(O)(CO)C3O)C(O)C2O)C1
BQJJPVDDTHRUBT-DGBPOTMESA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
464.153
1
positive
A9_RA9_01_8010.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.1614733940178255
0.4079546853241957
487.142
[M+Na]+
1.5620825138564582 ppm
-7.609559999650628E-4 Da