| SpectraBase Compound ID | JwUKgmehDkU |
|---|---|
| InChI | InChI=1S/C36H42N4O8/c1-23(32(42)38-29(19-25-13-7-4-8-14-25)35(45)40-21-28(41)20-30(40)36(46)47-3)37-34(44)31(39-33(43)27-17-11-6-12-18-27)24(2)48-22-26-15-9-5-10-16-26/h4-18,23-24,28-31,41H,19-22H2,1-3H3,(H,37,44)(H,38,42)(H,39,43)/t23-,24+,28+,29-,30-,31-/m0/s1 |
| InChIKey | IJFLHQNNYGYJEG-PEWFMUOLSA-N |
| Mol Weight | 658.8 g/mol |
| Molecular Formula | C36H42N4O8 |
| Exact Mass | 658.300264 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 6A3KYJVXAfM |
|---|---|
| Name | N(N-Benzoyl-(O-benzyl-L-threonyl)-L-alanyl-L-phenylalanyl)-4R-hydroxy-L-proline methyl ester |
| Appearance | White solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C36H42N4O8 |
| InChI | InChI=1S/C36H42N4O8/c1-23(32(42)38-29(19-25-13-7-4-8-14-25)35(45)40-21-28(41)20-30(40)36(46)47-3)37-34(44)31(39-33(43)27-17-11-6-12-18-27)24(2)48-22-26-15-9-5-10-16-26/h4-18,23-24,28-31,41H,19-22H2,1-3H3,(H,37,44)(H,38,42)(H,39,43)/t23-,24+,28+,29-,30-,31-/m0/s1 |
| InChIKey | IJFLHQNNYGYJEG-PEWFMUOLSA-N |
| Ionization Type | EI |
| Molecular Weight | 658.752 g/mol |
| Optical Rotation | [a]D = -40.9 (c = 0.19, CHCl3) |
| Reported Formula | C36H42N4O8 |
| SMILES | N(C(=O)c1ccccc1)[C@](C(=O)N[C@](C(N[C@](C(N1C[C@@](C[C@]1(C(OC)=O)[H])(O)[H])=O)(Cc1ccccc1)[H])=O)(C)[H])([C@](OCc1ccccc1)(C)[H])[H] |
| SPLASH | splash10-0a6u-9700000000-0051485813b49eea5f93 |
| Source of Spectrum | WO2014125145A1 |
| Wiley ID | 1850080 |