Spectrum CCMSLIB00005721224 for NCGC00347609-02!9-(2,3-dihydroxy-3-methylbutyl)-4-methoxyfuro[3,2-g]chromen-7-one [IIN-based: Match]

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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
InChI=1S/C17H18O6/c1-17(2,20)12(18)8-11-15-10(6-7-22-15)14(21-3)9-4-5-13(19)23-16(9)11/h4-7,12,18,20H,8H2,1-3H3
C17H18O6
318.110338296
O=C1OC2=C(C=C1)C(OC)=C3C=COC3=C2CC(O)C(O)(C)C
CRAONLIHLOSKGE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
318.111
1
20200308_MSV000080492_NIH_Part1_TOF_Pos_IIN_robin_exportMerged_0i04min_200noise_mergeMSMSsum.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.378793544239124
0.8579684123931163
301.107
[M-H2O+H]+
13.389605688340293 ppm
0.004031703999999081 Da