Spectrum CCMSLIB00000848646 for NCGC00347593-02!2-hydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-5-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/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-19(23)14-18(5)20(24)21(22)25-22/h8,10,12,14,20-21,24H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
C22H32O3
344.23514488399996
O=C1C=C(C)C(O)C2OC12CC=C(C)CCC=C(C)CCC=C(C)C
DKOXVDVXOYHFHV-JTCWOHKRSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
344.235
1
positive
C11_RC11_01_2933.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.187299733315046
0.7589189816188638
345.242
[M+H]+
3.2292826479582852 ppm
-0.0011148839999464144 Da