Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive (HMDB0253463)
Spectrum Details
| HMDB ID: | HMDB0253463 |
|---|---|
| Compound Name: | 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1=CC=C(N(CC(=O)O)CC(=O)O)C(OCCOC2=CC(C3=CC4=CC=C(C(=O)O)C=C4N3[Si](C)(C)C)=CC=C2N(CC(=O)O)CC(=O)O)=C1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic 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: | C32H31N3O12 |
| Molecular Weight (Monoisotopic Mass): | 649.1908 Da |
| Derivative Type: | TMS_1_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=CC=C(N(CC(=O)O)CC(=O)O)C(OCCOC2=CC(C3=CC4=CC=C(C(=O)O)C=C4N3[Si](C)(C)C)=CC=C2N(CC(=O)O)CC(=O)O)=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available