Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_3_1) - 70eV, Positive (HMDB0250558)
Spectrum Details
| HMDB ID: | HMDB0250558 |
|---|---|
| Compound Name: | 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC(=O)CN1CCN(CC(=O)O[Si](C)(C)C)CCN(CC(=O)O[Si](C)(C)C)C(CCCCNC(=O)CCN2C(=O)C=CC2=O)CN(CC(=O)O)CC1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid GC-MS (TMS_3_1) - 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: | C27H42N6O11 |
| Molecular Weight (Monoisotopic Mass): | 626.2912 Da |
| Derivative Type: | TMS_3_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)CN1CCN(CC(=O)O[Si](C)(C)C)CCN(CC(=O)O[Si](C)(C)C)C(CCCCNC(=O)CCN2C(=O)C=CC2=O)CN(CC(=O)O)CC1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 751 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available