Spectrum Details
MiMe ID:MMDBc0009478
Compound Name:Chloropestolide B
Derivative IUPAC Name:methyl (1'S,2R,4'R,8'S)-4'-chloro-8'-{2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl}-5'-methoxy-7,8'-dimethyl-3',4-dioxo-5-[(trimethylsilyl)oxy]-4H-spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octan]-5'-ene-1'-carboxylate
Derivative SMILES:COC(=O)[C@@]12C=C(OC)[C@@](Cl)(C(=O)[C@]13OC(=O)C1=C(C=C(C)C=C1O[Si](C)(C)C)O3)[C@](C)(C=C=C1C[C@H](O)[C@@H]3O[C@]3(CC=C(C)C)[C@@H]1O)C2
Derivative InChIKey:InChIKey=SMLDPLBELRAIFR-WNOBNBGDSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive
Splash Key:Not Available
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C33H35ClO11
Molecular Weight (Monoisotopic Mass):642.1868 Da
Derivative Type:TMS_1_3
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
Document DescriptionDownloadFile Size
Generated list of m/z values for the spectrum (TSV)Download file781 Bytes
mzML formatted file (MZML)Download file4.63 KB
References