Spectrum VF-NPL-QEHF000342 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
65HCD
120_38_POS_QEHF_140.raw
7
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.3015035004163606
0.2682389493929015
400.3421020507812
[M+H]+
1.8156202286203453 ppm
-7.268692188517889E-4 Da