Spectrum CCMSLIB00005721513 for NCGC00179935-02!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-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/C24H30O10/c25-15(5-1-13-3-7-17(26)19(28)9-13)11-16(6-2-14-4-8-18(27)20(29)10-14)34-24-23(32)22(31)21(30)12-33-24/h3-4,7-10,16,21-24,26-32H,1-2,5-6,11-12H2/t16-,21+,22-,23+,24-/m0/s1
C24H30O10
478.18389716
O=C(CCC1=CC=C(O)C(O)=C1)CC(OC2OCC(O)C(O)C2O)CCC3=CC=C(O)C(O)=C3
AQRNEKDRSXYJIN-IRFILORWSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
478.186
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
2.2520018508617703
0.7182286733048329
496.219
[M+NH4]+
7.007309272811777 ppm
-0.0034771600000453873 Da