Predicted GC-MS Spectrum - GC-MS (TBDMS_4_50) - 70eV, Positive (MMDBc0000484)
Spectrum Details
| MiMe ID: | MMDBc0000484 |
|---|---|
| Compound Name: | N6-Carbamoyl-L-threonyladenosine |
| Derivative IUPAC Name: | (2S,3R)-2-{[bis(tert-butyldimethylsilyl)carbamoyl](tert-butyldimethylsilyl)amino}-N-(tert-butyldimethylsilyl)-N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-3-hydroxybutanamide |
| Derivative SMILES: | C[C@@H](O)[C@@H](C(=O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C |
| Derivative InChIKey: | InChIKey=RDRZVIVMMMTKCB-OHBMHBLZSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_4_50) - 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: | C15H21N7O7 |
| Molecular Weight (Monoisotopic Mass): | 411.1502 Da |
| Derivative Type: | TBDMS_4_50 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@@H](O)[C@@H](C(=O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available