Spectrum VF-NPL-QEHF021984 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
433.282823348
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)
C25H39NO5
VMCFTVWDHVWSOB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_UC_42_p1_B07_POS_QEHF_158.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.701575646743961
0.6656694075233283
434.2900695800781
[M+H]+
1.6665541595212068 ppm
-7.237679218974336E-4 Da