Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive (MMDBc0029969)
Spectrum Details
MiMe ID: | MMDBc0029969 |
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Compound Name: | 2-(S-Glutathionyl)acetyl glutathione |
Derivative IUPAC Name: | (2S)-2-amino-4-{[(1R)-2-[(2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-2-oxoethyl)sulfanyl]-1-({2-oxo-2-[(trimethylsilyl)oxy]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid |
Derivative SMILES: | C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)N=C(O)CC[C@H](N)C(=O)O |
Derivative InChIKey: | InChIKey=HZKCRSFZUHWEKP-VGWMRTNUSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 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 |
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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: | C22H34N6O13S2 |
Molecular Weight (Monoisotopic Mass): | 654.1625 Da |
Derivative Type: | TMS_1_7 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSCC(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)N=C(O)CC[C@H](N)C(=O)O)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 750 Bytes |
mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available