Spectrum CCMSLIB00005721952 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 [IIN-based on: CCMSLIB00000849092]

Rating: (*)★(*)★(*)★(*)★(*)☆

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/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
424.230847352
OC1COC(OCC2OC(OCCCCCCCC)C(O)C(O)C2O)C(O)C1O
IBSNNVHJJNLMJW-BMVMOQKNSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
424.231
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
0.13199260172648697
0.12014484371598165
447.22
[M+Na]+
1.3804212691876965 ppm
-6.173520000061217E-4 Da