Spectrum CCMSLIB00000847756 for NCGC00386050-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic 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/C23H22O12/c1-31-10-5-3-9(4-6-10)12-7-11(24)15-13(33-12)8-14(20(32-2)16(15)25)34-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8,17-19,21,23,25-28H,1-2H3,(H,29,30)/t17-,18-,19+,21-,23+/m0/s1
C23H22O12
490.11112614399997
O=C(O)C1OC(OC2=CC=3OC(=CC(=O)C3C(O)=C2OC)C=4C=CC(OC)=CC4)C(O)C(O)C1O
ZEKXCIHGJAZTEW-VLXBDIDVSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
490.111
1
positive
C3_GC3_01_2913.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.3218411504326966
0.740502450502738
473.107
[M-H2O+H]+
6.856495465169757 ppm
0.0032438560000400685 Da