Spectrum CCMSLIB00005719118 for 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)
C19H32O4
324.230059504
O=C1OC(CCCCCCCCCCCCC)C(C(=O)O)C1=C
WZYZDHVPSZCEEP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
324.23
1
NEG_313_Protolichesterinic_acid_Comp_2MmH_@228.9_merged.mzXML
MS2
LDB_POSITIVE
Damien OLIVIER, David RONDEAU Thomas DELHAYE, mpanitchpakdi
negative
2.084989989102814
0.3169708018633545
647.452
[2M-H]-
1.3020393788992486 ppm
-8.430079999470763E-4 Da