Predicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TMS_1_4) - 70eV, Positive (HMDB0257352)
Spectrum Details
| HMDB ID: | HMDB0257352 |
|---|---|
| Compound Name: | {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TMS_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: | C32H36N3O9P |
| Molecular Weight (Monoisotopic Mass): | 637.2189 Da |
| Derivative Type: | TMS_1_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available