Spectrum VF-NPL-QEHF025717 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
[M+H]+
35HCD
NP_UC_2145_p2_A10_2.raw
16
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.260366671121969
0.8249320872764451
485.25335693359386
1.4766686224271692 ppm
-7.165584061112895E-4 Da