Spectrum VF-NPL-QTOF000178 for (1R,3R,6R,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0¹,¹¹.0³,⁷.0⁷,¹¹.0¹³,¹⁷]nonadecane-5,15,18-trione

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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
FPUXKXIZEIDQKW-TVPHMGRTSA-N
C20H24O9
408.142032348
O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54CC6OC(=O)C(C)C63O
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18?,19-,20-/m1/s1

Mass Spectral Metadata

NameValue
426.1765
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_C2_438
2.9675 minutes
4.246271974273431
0.9508193768107972
[M+NH4]+
9.649401128488142 ppm
-0.0041123480000351265 Da