Spectrum CCMSLIB00000848391 for NCGC00381202-01!3,15-dihydroxyhexadecanoic acid

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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
n/a
n/a
InChI=1S/C16H32O4/c1-14(17)11-9-7-5-3-2-4-6-8-10-12-15(18)13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20)
C16H32O4
288.230059504
O=C(O)CC(O)CCCCCCCCCCCC(O)C
IGEZKJDTCCZVOD-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
288.23
1
positive
E9_RE9_01_2865.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.3656118919372586
0.9320654673849034
289.237
[M+H]+
3.5593786409527755 ppm
-0.001029503999973258 Da