Spectrum VF-NPL-QTOF002386 for 11,12-dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
C25H39NO5
433.28282334799997
O=C1CC(OC)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C
InChI=1S/C25H39NO5/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-8-19(27)23(29)20(31-6)12-21(28)25(17,22)24(30)26-18/h10-11,13,16-20,22-23,27,29H,7-9,12H2,1-6H3,(H,26,30)/b14-10-
VMCFTVWDHVWSOB-UVTDQMKNSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_UC_42
5.5717 minutes
3.8369183703155794
0.9225838508583417
456.2709
[M+Na]+
3.7112776642197107 ppm
-0.0016933480000034251 Da