Spectrum CCMSLIB00000848515 for NCGC00380102-01!3-hexadecyl-4-methoxy-5-methyloxolan-2-one

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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/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(24-3)19(2)25-22(20)23/h19-21H,4-18H2,1-3H3
C22H42O3
354.313395204
O=C1OC(C)C(OC)C1CCCCCCCCCCCCCCCC
DJNFXUFERDZHCD-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
354.313
1
positive
A5_GA5_01_2788.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.0868297209764304
0.8548601202390637
372.347
[M+NH4]+
13.361740527146022 ppm
-0.00497520400006124 Da