Spectrum CCMSLIB00000855071 for NCGC00381032-01_C21H32O3_(3R,4R,5R)-3-[(11E)-11,15-Hexadecadien-9-yn-1-yl]-4-hydroxy-5-methyldihydro-2(3H)-furanone

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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/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,6-7,18-20,22H,1,4-5,10-17H2,2H3/b7-6+/t18-,19-,20+/m1/s1
C21H32O3
332.23514488399996
O=C1OC(C)C(O)C1CCCCCCCCC#CC=CCCC=C
XVTXMBZTDMASHY-JCHUFIKGSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
332.235
1
positive
C10_RC10_01_7958.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.9640840668987654
0.7158831083233747
333.242
[M+H]+
3.3455686856591136 ppm
-0.0011148839999464144 Da