Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive (HMDB0260100)
Spectrum Details
| HMDB ID: | HMDB0260100 |
|---|---|
| Compound Name: | (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OC1C(O)CC(OCC2CC2C2=CC=C(Cl)C=C2)(C(=O)O)CC1OC(=O)C=C(C1=CC=CC=C1)N1C=NC2=NC=CC=C21 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TBDMS_1_2) - 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: | C32H30ClN3O7 |
| Molecular Weight (Monoisotopic Mass): | 603.1772 Da |
| Derivative Type: | TBDMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1C(O)CC(OCC2CC2C2=CC=C(Cl)C=C2)(C(=O)O)CC1OC(=O)C=C(C1=CC=CC=C1)N1C=NC2=NC=CC=C21)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 760 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available