Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (T3D3536)
Spectrum Details
| T3DB ID: | T3D3536 |
|---|---|
| Compound Name: | Telithromycin |
| Derivative IUPAC Name: | (3aR,4S,7R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}-8-[(trimethylsilyl)oxy]-1H,2H,3aH,4H,6H,7H,10H,11H,12H,13H,14H,15H,15aH-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,14-trione |
| Derivative SMILES: | CC[C@@H]1OC(=O)[C@H](C)C(O[Si](C)(C)C)=C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN3C=NC(C4=CC=CN=C4)=C3)C(=O)O[C@@]12C |
| Derivative InChIKey: | InChIKey=LPDAMIKZQWWDSL-ZTKWJJPJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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: | C43H65N5O10 |
| Molecular Weight (Monoisotopic Mass): | 811.4731 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC[C@@H]1OC(=O)[C@H](C)C(O[Si](C)(C)C)=C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN3C=NC(C4=CC=CN=C4)=C3)C(=O)O[C@@]12C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available