Spectrum CCMSLIB00000850260 for NCGC00380654-01_C21H28O13_(2E)-3-[4-({2-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranosyl}oxy)-3-methoxyphenyl]acrylic acid

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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/C21H28O13/c1-30-12-6-10(3-5-14(24)25)2-4-11(12)32-19-17(16(27)15(26)13(7-22)33-19)34-20-18(28)21(29,8-23)9-31-20/h2-6,13,15-20,22-23,26-29H,7-9H2,1H3,(H,24,25)/b5-3+/t13-,15-,16+,17-,18+,19-,20+,21-/m1/s1
C21H28O13
488.152990956
O=C(O)C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)(CO)C3O)C(OC)=C1
WJKBOZUMKGXZHT-ODBGGHPZSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
488.153
1
negative
A5_GA5_01_8202.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.8335423772764121
0.5199531824602619
487.146
[M-H]-
0.585130535832868 ppm
2.8504400000883834E-4 Da