Predicted GC-MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive (HMDB0250050)
Spectrum Details
| HMDB ID: | HMDB0250050 |
|---|---|
| Compound Name: | (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid GC-MS (TBDMS_1_4) - 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: | C22H25N5O6S |
| Molecular Weight (Monoisotopic Mass): | 487.1526 Da |
| Derivative Type: | TBDMS_1_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available