Spectrum CCMSLIB00000845544 for NCGC00347387-02!1,3,6-trihydroxy-5-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

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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/C20H20O11/c1-29-19-7(22)3-2-6-13(24)12-9(30-18(6)19)4-8(23)11(15(12)26)20-17(28)16(27)14(25)10(5-21)31-20/h2-4,10,14,16-17,20-23,25-28H,5H2,1H3/t10-,14-,16+,17-,20+/m1/s1
C20H20O11
436.10056146
O=C1C2=CC=C(O)C(OC)=C2OC3=CC(O)=C(C(O)=C13)C4OC(CO)C(O)C(O)C4O
MTQVPZUZBBTLNO-HSLVGEKZSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
436.101
1
negative
G8_RG8_01_3190.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.105286828565601
0.7150044009951261
435.094
[M-H]-
1.6422658092043056 ppm
7.145399999899382E-4 Da