Spectrum CCMSLIB00005721790 for NCGC00347635-02![5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate [IIN-based on: CCMSLIB00000848998]

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/C18H28O6/c1-6-11(4)7-15(21)24-18-16(10(2)3)14(23-12(5)20)8-13(9-19)17(18)22/h8,10-11,14,16,18-19H,6-7,9H2,1-5H3
C18H28O6
340.18858861599995
O=C(OC1C=C(C(=O)C(OC(=O)CC(C)CC)C1C(C)C)CO)C
MPXXSICHRNCHHK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
340.188
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
1.3720625750871525
0.42112397808824714
703.367
[2M+Na]+
0.07502200138184485 ppm
5.2768000045944063E-5 Da