Spectrum CCMSLIB00000856145 for NCGC00169504-02_C17H24O11_Methyl 1-(hexopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-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
24512-62-7
n/a
InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3
C17H24O11
404.131861588
O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO
XJMPAUZQVRGFRE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
404.132
1
positive
G9_RG9_01_8144.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.6997126879333246
0.37589388777716193
427.121
[M+Na]+
1.4787097802096698 ppm
-6.315880000329344E-4 Da