Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive (T3D2479)
Spectrum Details
| T3DB ID: | T3D2479 |
|---|---|
| Compound Name: | Vindesine |
| Derivative IUPAC Name: | methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-carbamoyl-12-ethyl-5-methoxy-8-methyl-10,11-bis[(trimethylsilyl)oxy]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraene-13-carboxylate |
| Derivative SMILES: | CC[C@]1(O)C[C@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@H]3[C@@](O[Si](C)(C)C)(C(N)=O)[C@H](O[Si](C)(C)C)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 |
| Derivative InChIKey: | InChIKey=XXIVYNRLGZPMCP-BUQSSXLUSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_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: | C43H55N5O7 |
| Molecular Weight (Monoisotopic Mass): | 753.4101 Da |
| Derivative Type: | TMS_2_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC[C@]1(O)C[C@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@H]3[C@@](O[Si](C)(C)C)(C(N)=O)[C@H](O[Si](C)(C)C)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available