Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0028202)
Spectrum Details
| MiMe ID: | MMDBc0028202 |
|---|---|
| Compound Name: | Nidulanin A |
| Derivative IUPAC Name: | 2-[(2S,5S,8R,11S)-5-benzyl-3,6,12-trihydroxy-8,11-bis(propan-2-yl)-9-[(trimethylsilyl)oxy]-1,4,7,10-tetraazacyclododeca-1(12),3,6,9-tetraen-2-yl]-1-{2-[(2-methylbut-3-en-2-yl)amino]phenyl}ethan-1-one |
| Derivative SMILES: | C=CC(C)(C)NC1=CC=CC=C1C(=O)C[C@@H]1N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@@H](C(C)C)N=C(O)[C@H](CC2=CC=CC=C2)N=C1O |
| Derivative InChIKey: | InChIKey=LQKMLGXIGHSTHX-QAVJZVLGSA-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: | C34H45N5O5 |
| Molecular Weight (Monoisotopic Mass): | 603.3421 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 771 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References