Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive (MMDBc0054457)
Spectrum Details
| MiMe ID: | MMDBc0054457 |
|---|---|
| Compound Name: | digoxin |
| Derivative IUPAC Name: | 4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11R,11aS)-3a,11-dihydroxy-7-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-5-hydroxy-6-methyl-4-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one |
| Derivative SMILES: | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)O1 |
| Derivative InChIKey: | InChIKey=JEAHYCOKXAISTO-BEKCJHARSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 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: | C41H64O14 |
| Molecular Weight (Monoisotopic Mass): | 780.4296 Da |
| Derivative Type: | TMS_1_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)O1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 761 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available