Predicted GC-MS Spectrum - (2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive (HMDB0260138)
Spectrum Details
| HMDB ID: | HMDB0260138 |
|---|---|
| Compound Name: | (2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1=CC=C(S(=O)(=O)NC(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)C(=O)O)C=C1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - (2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]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: | C25H34N6O6S |
| Molecular Weight (Monoisotopic Mass): | 546.2261 Da |
| Derivative Type: | TBDMS_1_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=CC=C(S(=O)(=O)NC(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)C(=O)O)C=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available