Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive (MMDBc0003821)
Spectrum Details
| MiMe ID: | MMDBc0003821 |
|---|---|
| Compound Name: | Cadystin A |
| Derivative IUPAC Name: | (2S)-2-{[(2R)-2-{[(4S)-4-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(2R)-1-[(carboxymethyl)imino]-3-sulfanyl-1-[(trimethylsilyl)oxy]propan-2-yl]-C-hydroxycarbonimidoyl}butanoic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=NCC(=O)O)[C@H](CS)N=C(O)CC[C@H](N=C(O)[C@H](CS)N=C(O)CC[C@H](N=C(O)[C@H](CS)N=C(O)CC[C@H](N)C(=O)O)C(=O)O)C(=O)O |
| Derivative InChIKey: | InChIKey=PLIFFQYWOVXZAB-DYKIIFRCSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 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: | C26H41N7O14S3 |
| Molecular Weight (Monoisotopic Mass): | 771.1874 Da |
| Derivative Type: | TMS_1_6 |
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 | 777 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References