Spectrum VF-NPL-QEHF006282 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
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
FPUXKXIZEIDQKW-HDGGYGBDSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_438_p15_D06_POS_QEHF_204.raw
19
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.958629973687661
0.8816882181167391
447.1051940917969
[M+K]+
302.2515908758611 ppm
-0.13513825620310627 Da