Spectrum CCMSLIB00005721104 for NCGC00380136-01!1-(2,3-dihydropyrrol-1-yl)-8,9-dihydroxy-2-methyldecane-1,3-dione [IIN-based on: CCMSLIB00000846771]

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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/C15H25NO4/c1-11(15(20)16-9-5-6-10-16)13(18)7-3-4-8-14(19)12(2)17/h5,9,11-12,14,17,19H,3-4,6-8,10H2,1-2H3
C15H25NO4
283.17835828
O=C(N1C=CCC1)C(C(=O)CCCCC(O)C(O)C)C
JOWVGZMGFFSVRV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
283.179
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
2.997180419582026
0.881213314975949
301.213
[M+NH4]+
13.074734490210744 ppm
-0.00393827999999985 Da