Spectrum CCMSLIB00005719991 for Isomuronic 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
InChI=1S/C21H34O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h18H,3-15H2,1-2H3,(H,23,24)/t18-/m1/s1
C21H34O5
366.24062418799997
O=C(O)C1=C(C(=O)OC1CCCCCCCCCCCCCC(=O)C)C
KYSXDEQQOVVLIN-GOSISDBHSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Orbitrap
366.241
1
POS_160_Isomuronic_acid_pH_@281.284_merged.mzXML
MS2
LDB_POSITIVE
Damien OLIVIER, mpanitchpakdi, Jean-Luc WOLFENDER Pierre-Marie ALLARD
positive
3.3398946706022725
0.8494513700720981
367.248
[M+H]+
1.6179475449275895 ppm
-5.941879999795674E-4 Da