Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive (MMDBc0031635)
Spectrum Details
| MiMe ID: | MMDBc0031635 |
|---|---|
| Compound Name: | Selenodiglutathione |
| Derivative IUPAC Name: | (2S)-2-amino-4-{[(1R)-2-[({[(2R)-2-[(4S)-4-amino-5-oxo-5-[(trimethylsilyl)oxy]pentanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}selanyl)sulfanyl]-1-[(carboxymethyl)(trimethylsilyl)carbamoyl]ethyl]carbamoyl}butanoic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)NCC(=O)O |
| Derivative InChIKey: | InChIKey=QVIWMNHGXPTCSW-XSLAGTTESA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 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: | C20H32N6O12S2Se |
| Molecular Weight (Monoisotopic Mass): | 692.0685 Da |
| Derivative Type: | TMS_2_8 |
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 | 774 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References