Spectrum VF-NPL-LTQ007454 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
35
NP_UC_2145_p02_A10_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.3409875766049497
0.7689178268482233
485.1809509277344
M-H
4002.884762933887 ppm
1.942123435734402 Da