Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive (T3D3035)
Spectrum Details
| T3DB ID: | T3D3035 |
|---|---|
| Compound Name: | Posaconazole |
| Derivative IUPAC Name: | 1-[(2S,3S)-2-[(tert-butyldimethylsilyl)oxy]pentan-3-yl]-4-{4-[4-(4-{[(5R)-5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one |
| Derivative SMILES: | CC[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)N1N=CN(C2=CC=C(N3CCN(C4=CC=C(OCC5CO[C@@](CN6C=NC=N6)(C6=CC=C(F)C=C6F)C5)C=C4)CC3)C=C2)C1=O |
| Derivative InChIKey: | InChIKey=WHTOWTQFENZWSF-NCORFMCGSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_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: | C37H42F2N8O4 |
| Molecular Weight (Monoisotopic Mass): | 700.3297 Da |
| Derivative Type: | TBDMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)N1N=CN(C2=CC=C(N3CCN(C4=CC=C(OCC5CO[C@@](CN6C=NC=N6)(C6=CC=C(F)C=C6F)C5)C=C4)CC3)C=C2)C1=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 751 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available