Spectrum CCMSLIB00000849092 for NCGC00384922-01!(2R,3R,4S,5S,6R)-2-octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

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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/C19H36O10/c1-2-3-4-5-6-7-8-26-19-17(25)15(23)14(22)12(29-19)10-28-18-16(24)13(21)11(20)9-27-18/h11-25H,2-10H2,1H3/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1
C19H36O10
424.23084735199996
OC1COC(OCC2OC(OCCCCCCCC)C(O)C(O)C2O)C(O)C1O
IBSNNVHJJNLMJW-BMVMOQKNSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
424.231
1
positive
C12_BC12_01_2856.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.138263378038353
0.749050595162039
442.265
[M+NH4]+
10.010631634864469 ppm
-0.004427351999993334 Da