Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (T3D3501)
Spectrum Details
| T3DB ID: | T3D3501 |
|---|---|
| Compound Name: | Docetaxel |
| Derivative IUPAC Name: | (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[(trimethylsilyl)oxy]-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate |
| Derivative SMILES: | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O[Si](C)(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=CC=CC=C4)C[C@@](O)([C@@H](OC(=O)C4=CC=CC=C4)[C@@H]12)C3(C)C |
| Derivative InChIKey: | InChIKey=SOMBXIINYSQZQM-FTCBEXCOSA-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: | C43H53NO14 |
| Molecular Weight (Monoisotopic Mass): | 807.3466 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O[Si](C)(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=CC=CC=C4)C[C@@](O)([C@@H](OC(=O)C4=CC=CC=C4)[C@@H]12)C3(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 759 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available