Spectrum CCMSLIB00000855248 for NCGC00380397-01_C25H39NO3_(7E)-3-Isobutyl-13-methoxy-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione

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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
C25H39NO3
401.292994108
O=C1CC(OC)CCCCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C
InChI=1S/C25H39NO3/c1-15(2)11-21-23-18(5)17(4)13-19-12-16(3)9-7-8-10-20(29-6)14-22(27)25(19,23)24(28)26-21/h12-13,15,18-21,23H,7-11,14H2,1-6H3,(H,26,28)
BECNNJLLIXQSGY-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
401.293
1
positive
E7_GE7_01_7914.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.37760982345294
0.2585664117951738
424.282
[M+Na]+
1.8009437120955643 ppm
-7.641080000553302E-4 Da