Predicted GC-MS Spectrum - GC-MS (TMS_3_6) - 70eV, Positive (MMDBc0002630)
Spectrum Details
| MiMe ID: | MMDBc0002630 |
|---|---|
| Compound Name: | Chloropestolide F |
| Derivative IUPAC Name: | (2R,4'aR,8'aS)-3'-chloro-5-hydroxy-8'a-{2-hydroxy-1-[(trimethylsilyl)oxy]ethenyl}-4'-methoxy-7,7'-dimethyl-5'-[(1S,2R,3E,5S,6S)-1-(3-methylbut-2-en-1-yl)-2,5-bis[(trimethylsilyl)oxy]-7-oxabicyclo[4.1.0]heptan-3-ylidene]-4'a,5',8',8'a-tetrahydro-2'H,4H-spiro[1,3-benzodioxine-2,1'-naphthalene]-2',4-dione |
| Derivative SMILES: | COC1=C(Cl)C(=O)[C@]2(OC(=O)C3=C(O)C=C(C)C=C3O2)[C@@]2(C(=CO)O[Si](C)(C)C)CC(C)=C/C(=C3/C[C@H](O[Si](C)(C)C)[C@@H]4O[C@]4(CC=C(C)C)[C@@H]3O[Si](C)(C)C)[C@@H]12 |
| Derivative InChIKey: | InChIKey=VHVOXHBXJCMOMJ-VMGXYNIOSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_6) - 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_3_6 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 778 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References