Spectrum CCMSLIB00000852913 for NCGC00380497-01_C27H36O6_1-Naphthalenecarboxylic acid, 8-(benzoyloxy)decahydro-7-hydroxy-5-[(3Z)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-

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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/C27H36O6/c1-17(13-16-28)11-12-20-18(2)21(29)22(33-24(30)19-9-6-5-7-10-19)23-26(20,3)14-8-15-27(23,4)25(31)32/h5-7,9-10,13,20-23,28-29H,2,8,11-12,14-16H2,1,3-4H3,(H,31,32)/b17-13-
C27H36O6
456.25118887199994
O=C(OC1C(O)C(=C)C(CCC(=CCO)C)C2(C)CCCC(C(=O)O)(C)C12)C=3C=CC=CC3
ZBHRERABGSTQPS-LGMDPLHJSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
456.251
1
positive
C3_GC3_01_7897.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.416063409288964
0.8146914298831806
474.285
[M+NH4]+
10.05486574515914 ppm
-0.004768871999942803 Da