Spectrum CCMSLIB00000085201 for MLS002153285-01!Palmitoyl-DL-carnitine chloride

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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
C23H46ClNO4
435.31153663199996
[Cl-].O=C(O)CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C
InChI=1S/C23H45NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4;/h21H,5-20H2,1-4H3;1H
GAMKNLFIHBMGQT-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
NIH Pharmacologically Active Library
qTof
400.343
1
p3-F11_GF11_01_18292.mzXML
MS2
GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE
VP/LMS, vphelan, Dorrestein
positive
5.426547727857152
0.7929202218507613
400.344
[M+H]+
89861.48570229593 ppm
-35.97550663199996 Da