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Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive (T3D4281)
Spectrum Details
T3DB ID: | T3D4281 |
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Compound Name: | SAICAR |
Derivative IUPAC Name: | (2S)-2-({1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-5-[(trimethylsilyl)amino]-1H-imidazol-4-yl}formamido)butanedioic acid |
Derivative SMILES: | C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
Derivative InChIKey: | InChIKey=DERHPZWQVSHCBS-SBZSCLMQSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 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 |
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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: | C13H19N4O12P |
Molecular Weight (Monoisotopic Mass): | 454.0737 Da |
Derivative Type: | TMS_1_6 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available