Spectrum CCMSLIB00000855533 for NCGC00347546-02_C19H28O3_5,9-Dimethyl-14-oxotetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecane-5-carboxylic 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/C19H28O3/c1-17-7-3-8-18(2,16(21)22)14(17)6-9-19-10-12(13(20)11-19)4-5-15(17)19/h12,14-15H,3-11H2,1-2H3,(H,21,22)
C19H28O3
304.20384475599997
O=C(O)C1(C)CCCC2(C)C1CCC34CC(=O)C(CCC32)C4
PMCAXNOWFFQTHM-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
304.204
1
positive
A2_RA2_01_8100.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.177570978210248
0.8097550299269495
305.211
[M+H]+
2.669484389338151 ppm
-8.147559999542864E-4 Da