Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive (T3D3951)
Spectrum Details
| T3DB ID: | T3D3951 |
|---|---|
| Compound Name: | Demeclocycline |
| Derivative IUPAC Name: | (4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10-trihydroxy-1,11-dioxo-12,12a-bis[(trimethylsilyl)oxy]-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
| Derivative SMILES: | CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12 |
| Derivative InChIKey: | InChIKey=WUNPJHNJAVZMPC-WPQRLZAYSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_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: | C21H21ClN2O8 |
| Molecular Weight (Monoisotopic Mass): | 464.0986 Da |
| Derivative Type: | TMS_2_6 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12)
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 | 4.68 KB |
References
Not Available