Spectrum CCMSLIB00000847539 for NCGC00380191-01![(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 7-methyloctanoate

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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/C21H38O12/c1-10(2)6-4-3-5-7-13(23)30-9-12-15(25)17(27)19(29)21(32-12)33-20-18(28)16(26)14(24)11(8-22)31-20/h10-12,14-22,24-29H,3-9H2,1-2H3/t11-,12-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1
C21H38O12
482.23632665599996
O=C(OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCC(C)C
MGQMHWZXSBFPMH-PEQRZCQJSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
482.236
1
positive
C7_GC7_01_2802.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.98495511191134
0.951973715606179
500.27
[M+NH4]+
9.808015671543048 ppm
-0.00490665600000284 Da