Spectrum CCMSLIB00000847640 for NCGC00380846-01![5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate

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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/C15H24O5/c1-8(2)5-12(18)20-15-13(9(3)4)11(17)6-10(7-16)14(15)19/h6,8-9,11,13,15-17H,5,7H2,1-4H3
C15H24O5
284.162373868
O=C(OC1C(=O)C(=CC(O)C1C(C)C)CO)CC(C)C
LBZXZXIGWNHGTB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
[M+H]+
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
284.162
1
positive
C5_GC5_01_2617.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.3345347119918127
0.7525778797404373
285.169
4.712531867040944 ppm
-0.0013438679999921987 Da