Spectrum VF-NPL-LTQ000147 for Palmitoylcarnitine

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/C23H45NO4/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/t21-/m0/s1
C23H45NO4
399.33485892
O=C([O-])CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C
XOMRRQXKHMYMOC-NRFANRHFSA-N

Mass Spectral Metadata

NameValue
35
120_38_iTree_NEG_06302014_19.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.4876169870526382
0.703482609074059
434.19244470973473
M+Cl