Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0005006)
Spectrum Details
MiMe ID: | MMDBc0005006 |
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Compound Name: | Botcinin C |
Derivative IUPAC Name: | (2S,3R,4R,4aS,7S,8S,8aS)-8-(acetyloxy)-2,4,7,8a-tetramethyl-6-oxo-octahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-[(trimethylsilyl)oxy]dec-2-enoate |
Derivative SMILES: | CCCCCC[C@@H](/C=C/C(=O)O[C@H]1[C@H](C)O[C@]2(C)[C@@H](OC(C)=O)[C@H](C)C(=O)O[C@H]2[C@@H]1C)O[Si](C)(C)C |
Derivative InChIKey: | InChIKey=YEUFRLWEQBDOJL-XMNCTWILSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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 |
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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: | C24H38O8 |
Molecular Weight (Monoisotopic Mass): | 454.2567 Da |
Derivative Type: | TMS_1_1 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
Document Description | Download | File Size |
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Generated list of m/z values for the spectrum (TSV) | Download file | 774 Bytes |
mzML formatted file (MZML) | Download file | 4.63 KB |
References