Spectrum CCMSLIB00005719642 for allo-Protolichesterinic 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/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17-/m0/s1
C19H32O4
324.230059504
O=C1OC(CCCCCCCCCCCCC)C(C(=O)O)C1=C
WZYZDHVPSZCEEP-IRXDYDNUSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Orbitrap
324.23
1
NEG_158_allo_Protolichesterinic_acid_mH_@349.524_merged.mzXML
MS2
LDB_NEGATIVE
Damien OLIVIER, mpanitchpakdi, Jean-Luc WOLFENDER Pierre-Marie ALLARD
negative
0.8746150222674136
0.7961089014649047
323.222
[M-H]-
2.4240429179508642 ppm
-7.835040000259141E-4 Da