Spectrum VF-NPL-QEHF008424 for (1S,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-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
C20H24O11
440.131861588
O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8?,9+,10-,11+,15+,17+,18+,19-,20+/m1/s1
AMOGMTLMADGEOQ-MQYXVUTNSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_618_p03_A06_POS_QEHF_514.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.922264861370519
0.6763583710554453
479.0950012207031
[M+K]+
282.1160040336099 ppm
-0.1351603672968622 Da