Spectrum CCMSLIB00005722175 for NCGC00380959-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 8-methylnonanoate [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/C22H40O12/c1-11(2)7-5-3-4-6-8-14(24)31-10-13-16(26)18(28)20(30)22(33-13)34-21-19(29)17(27)15(25)12(9-23)32-21/h11-13,15-23,25-30H,3-10H2,1-2H3/t12-,13-,15-,16-,17+,18+,19-,20-,21+,22+/m1/s1
C22H40O12
496.25197671999996
O=C(OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCC(C)C
QEGXBXBKQLQOHP-HSZKHKTISA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
496.253
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.6251810425904427
0.8492866345909516
514.286
[M+NH4]+
8.860283966474503 ppm
-0.004556719999982306 Da