Spectrum CCMSLIB00000849839 for NCGC00380894-01_C22H36O5_1-Naphthalenepentanoic acid, 4-(acetyloxy)-3,4,4a,5,6,7,8,8a-octahydro-3-hydroxy-beta,2,5,5,8a-pentamethyl-

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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/C22H36O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,18-20,26H,7-12H2,1-6H3,(H,24,25)
C22H36O5
380.25627425199997
O=C(OC1C(O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C
XFCLFWWTDWKJAH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
380.256
1
negative
E7_RE7_01_8283.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.2010384283675537
0.4833334195753471
379.249
[M-H]-
0.004609109174062913 ppm
1.7480000451541855E-6 Da