Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive (T3D3776)
Spectrum Details
| T3DB ID: | T3D3776 |
|---|---|
| Compound Name: | Sporidesmin |
| Derivative IUPAC Name: | 3-[(tert-butyldimethylsilyl)oxy]-6-chloro-2-hydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4(9),5,7-triene-13,17-dione |
| Derivative SMILES: | COC1=C(OC)C2=C(C=C1Cl)C1(O[Si](C)(C)C(C)(C)C)C(N2C)N2C(=O)C3(C)SSC2(C(=O)N3C)C1O |
| Derivative InChIKey: | InChIKey=WHFCXICZCPEICV-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_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: | C18H20ClN3O6S2 |
| Molecular Weight (Monoisotopic Mass): | 473.0482 Da |
| Derivative Type: | TBDMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=C(OC)C2=C(C=C1Cl)C1(O[Si](C)(C)C(C)(C)C)C(N2C)N2C(=O)C3(C)SSC2(C(=O)N3C)C1O)
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