Spectrum VF-NPL-QEHF025723 for 3-Deoxo-3Beta-Hydroxymexicanolide 16-Enol Ether

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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
InChI=1S/C28H36O7/c1-26(2)20(13-21(29)32-5)28(4)18-7-9-27(3)19(16(18)11-17(23(26)30)24(28)31)12-22(33-6)35-25(27)15-8-10-34-14-15/h8,10,12,14,17-18,20,23,25,30H,7,9,11,13H2,1-6H3/t17-,18?,20-,23-,25-,27+,28+/m0/s1
C28H36O7
484.246103492
O=C(OC)CC1C2(C(=O)C(CC3=C4C=C(OC)OC(C5=COC=C5)C4(C)CCC32)C(O)C1(C)C)C
WJHQHAFOOMOTBJ-MSHADUKESA-N

Mass Spectral Metadata

NameValue
35HCD
NP_UC_2145_p2_A10_4.raw
16
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
0.5183970338566882
0.08575625775762552
507.2353210449219
[M+Na]+
1.089133692391565 ppm
-5.524470781210766E-4 Da