Spectrum CCMSLIB00000850541 for NCGC00380868-01_C24H30O14_Methyl (2S,3R,4S)-2-(beta-D-glucopyranosyloxy)-4-{2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl}-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate

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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
131189-57-6
n/a
InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3/t11-,12+,16-,18-,19+,20-,23+,24+/m1/s1
C24H30O14
542.1635556399999
O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CCOC(=O)C3=CC(O)=C(O)C(O)=C3
SMTKSCGLXONVGL-UPIRYGIPSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
542.164
1
negative
E4_RE4_01_8280.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.8248575840050785
0.5669238837692034
577.133
[M+Cl]-
837.8582406479086 ppm
-0.4835556399998495 Da