Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB000777)
Spectrum Details
| CDB ID: | CDB000777 |
|---|---|
| Compound Name: | (2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4- hydroxyphenethyl)-7-{(E)-3-[(4-hydroxyphenethyl) amino]-3-oxoprop-1-enyl}-2,3-dihydro-benzo [b] [1,4] dioxine-2-carboxamide |
| Derivative IUPAC Name: | (2S,3R)-3-(3-hydroxy-5-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-7-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-N-(trimethylsilyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide |
| Derivative SMILES: | COC1=CC(O)=CC([C@H]2OC3=CC=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3O[C@@H]2C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=C1 |
| Derivative InChIKey: | InChIKey=HYUAEFKKUBPALA-VGBCAUKPSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 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: | C38H42N2O8Si |
| Molecular Weight (Monoisotopic Mass): | 682.271 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC(O)=CC([C@H]2OC3=CC=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3O[C@@H]2C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available