Spectrum VF-NPL-QEHF000338 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
399.33485892000004
O=C([O-])CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C
XOMRRQXKHMYMOC-NRFANRHFSA-N

Mass Spectral Metadata

NameValue
45HCD
120_38_NEG_QEHF_142.raw
17
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.2472323322100514
0.22383306796754066
398.3276062011719
[M-H]-
0.05844729679328693 ppm
2.328117182059941E-5 Da