Spectrum VF-NPL-QEHF010979 for ISOPALMITIC ACID

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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/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)
C16H32O2
256.240230264
O=C(O)CCCCCCCCCCCCC(C)C
ZONJATNKKGGVSU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_97_p12_F11_POS_QEHF_264.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.547997375211629
0.7694389858255537
295.203369140625
[M+K]+
457.8576584964339 ppm
-0.13516112337498498 Da