Spectrum CCMSLIB00005721223 for NCGC00380102-01!3-hexadecyl-4-methoxy-5-methyloxolan-2-one [IIN-based: Match]

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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
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
354.31339520399996
O=C1OC(C)C(OC)C1CCCCCCCCCCCCCCCC
DJNFXUFERDZHCD-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
354.313
1
20200308_MSV000080492_NIH_Part1_TOF_Pos_IIN_robin_exportMerged_0i04min_200noise_mergeMSMSsum.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.6344636304791464
0.8653126013579644
372.347
[M+NH4]+
13.36174052699336 ppm
-0.004975204000004396 Da