Spectrum CCMSLIB00000845817 for NCGC00168994-02![(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,8-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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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/C30H34O17/c1-11(32)42-10-19-22(36)24(38)26(40)29(46-19)47-28-25(39)21(35)18(9-31)45-30(28)44-17-8-15(34)20-14(33)7-16(43-27(20)23(17)37)12-3-5-13(41-2)6-4-12/h3-8,18-19,21-22,24-26,28-31,34-40H,9-10H2,1-2H3/t18-,19-,21-,22-,24-,25+,26-,28-,29+,30-/m1/s1
C30H34O17
666.179599628
O=C(OCC1OC(OC2C(O)C(O)C(OC2OC3=CC(O)=C4C(=O)C=C(OC4=C3O)C=5C=CC(OC)=CC5)CO)C(O)C(O)C1O)C
NXDNDRJNQJPXGJ-VNXFZGFBSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
666.18
1
negative
A4_BA4_01_3320.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.994085078267234
0.5522377208533643
665.173
[M-H]-
1.0168362216198747 ppm
6.763720000435569E-4 Da