Spectrum CCMSLIB00000848043 for NCGC00380911-01!2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-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
C22H22O13
n/a
n/a
InChI=1S/C22H22O13/c1-32-20-11(33-22-18(31)16(29)14(27)12(6-23)34-22)5-10(26)13-15(28)17(30)19(35-21(13)20)7-2-3-8(24)9(25)4-7/h2-5,12,14,16,18,22-27,29-31H,6H2,1H3/t12-,14-,16+,18-,22-/m1/s1
494.10604076399994
O=C1C(O)=C(OC2=C(OC)C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(O)C4
XTWQFJODFQFTIT-UAEGTEGVSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
494.106
1
positive
A3_BA3_01_2835.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.2099097591074393
0.4404597373445163
495.113
[M+H]+
2.041481439475968 ppm
-0.001010763999943265 Da