Spectrum CCMSLIB00005721376 for NCGC00380295-01!2-[2-(3,5-dimethyl-2-oxocyclohexyl)-6-oxooxan-4-yl]acetamide [IIN-based on: CCMSLIB00000845929]

Rating: (*)★(*)★(*)★(*)★(*)☆

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/C15H23NO4/c1-8-3-9(2)15(19)11(4-8)12-5-10(6-13(16)17)7-14(18)20-12/h8-12H,3-7H2,1-2H3,(H2,16,17)
C15H23NO4
281.162708216
O=C1OC(CC(C1)CC(=N)O)C2C(=O)C(C)CC(C)C2
SAVFIMRLAWCZGX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
281.164
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
4.040563257894366
0.8646931871536554
299.197
[M+NH4]+
14.332416434724893 ppm
-0.004288216000020384 Da