Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0010110)
Spectrum Details
| MiMe ID: | MMDBc0010110 |
|---|---|
| Compound Name: | Victorin D |
| Derivative IUPAC Name: | (2S)-3-{[(2S,3R)-6-amino-2-{[(2S)-5,5-dichloro-1-hydroxy-4-methyl-2-[(1,2,2-trihydroxyethylidene)amino]pentylidene]amino}-1,3-dihydroxyhexylidene]amino}-6-(chloromethylidene)-7-hydroxy-11-oxo-2-(propan-2-yl)-4-[(trimethylsilyl)oxy]-2H,3H,6H,9H,10H,11H,12H,13H-cyclopenta[k]1-oxa-5,8-diazacyclododecane-9-carboxylic acid |
| Derivative SMILES: | CC(C[C@H](N=C(O)C(O)O)C(O)=N[C@H](C(O)=NC1C(O[Si](C)(C)C)=NC(=CCl)C(O)=NC(C(=O)O)CC2=C(CCC2=O)O[C@H]1C(C)C)[C@H](O)CCCN)C(Cl)Cl |
| Derivative InChIKey: | InChIKey=UETNXJHIZDQDDF-VFOGISLOSA-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 |
|---|---|
| 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: | C31H45Cl3N6O12 |
| Molecular Weight (Monoisotopic Mass): | 798.2161 Da |
| Derivative Type: | TMS_1_1 |
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 | 786 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References