Spectrum CCMSLIB00000856126 for NCGC00385243-01_C12H18O4_{(1R,2R)-2-[(2Z)-5-Hydroxy-2-penten-1-yl]-3-oxocyclopentyl}acetic acid

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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
140631-27-2
n/a
InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1
C12H18O4
226.120509056
O=C(O)CC1CCC(=O)C1CC=CCCO
RZGFUGXQKMEMOO-BSANDHCLSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
226.121
1
positive
A6_GA6_01_8056.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.318356656429241
0.8878143322772576
209.117
[M-H2O+H]+
18.46308047646019 ppm
0.003860943999995925 Da