Spectrum VF-NPL-QEHF021981 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)
VMCFTVWDHVWSOB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI-QFT
Thermo Q Exactive HF
65HCD
MX_UC_42_p1_B07_POS_QEHF_156.raw
12
positive
Arpana Vaniya
MS2
direct injection
4.478548882495427
0.7645271402709164
451.3166198730469
[M+NH4]+
10.598933747355431 ppm
-0.004783474953114819 Da