Spectrum CCMSLIB00000849466 for NCGC00385377-01_C19H32O7_4-(2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl)-2-butanyl 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/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11?,13?,14-,15-,16+,17-,18-/m1/s1
C19H32O7
372.214803364
O=C1C=C(C)C(CCC(OC2OC(CO)C(O)C(O)C2O)C)C(C)(C)C1
NYLNHNDMNOPWAZ-ZEGIJQCCSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
372.215
1
positive
E2_RE2_01_8125.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.3815805645431887
0.5494164955371867
373.222
[M+H]+
2.072128652643589 ppm
-7.733639999969455E-4 Da