Spectrum VF-NPL-QEHF008428 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

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
35HCD
MX_C2_618_p03_A06_POS_QEHF_518.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.039116609630978
0.6994684483763113
441.1391296386719
[M+H]+
1.5912198237610142 ppm
-7.019493281177347E-4 Da