Spectrum CCMSLIB00000848239 for NCGC00380303-01!(E)-7-methylidene-10-oxo-4-propan-2-ylundec-5-enoic acid

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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/C15H24O3/c1-11(2)14(9-10-15(17)18)8-6-12(3)5-7-13(4)16/h6,8,11,14H,3,5,7,9-10H2,1-2,4H3,(H,17,18)/b8-6+
C15H24O3
252.17254462799997
O=C(O)CCC(C=CC(=C)CCC(=O)C)C(C)C
BPCRVQOBIAIVSF-SOFGYWHQSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
252.173
1
positive
C6_GC6_01_2801.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.8437845668761286
0.8958911323136283
270.207
[M+NH4]+
15.26469706558148 ppm
-0.004124627999999575 Da