Spectrum CCMSLIB00000855487 for NCGC00385950-01_C16H26O7_(2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl)methyl beta-D-glucopyranoside

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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/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3/t10?,11-,12-,13+,14-,15-/m1/s1
C16H26O7
330.167853172
O=C1C=C(C)C(COC2OC(CO)C(O)C(O)C2O)C(C)(C)C1
FOONTNRMWNJWCL-ZSABPLCXSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
330.168
1
positive
E4_GE4_01_8176.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.0203151718402372
0.5353358596418766
331.175
[M+H]+
2.4856103267713694 ppm
-8.231719999685083E-4 Da