Spectrum VF-NPL-QEHF021972 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
MS2
3.899364876130974
0.7136685416531954
432.2755432128906
[M-H]-
0.009565910944928818 ppm
-4.135109350045241E-6 Da
65HCD
MX_UC_42_p1_B07_NEG_QEHF_160.raw
16
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
direct injection