Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_5) - 70eV, Positive (HMDB0257575)
Spectrum Details
| HMDB ID: | HMDB0257575 |
|---|---|
| Compound Name: | 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O)C1O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_5) - 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: | C24H31N7O7 |
| Molecular Weight (Monoisotopic Mass): | 529.2285 Da |
| Derivative Type: | TMS_2_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O)C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available