| SpectraBase Compound ID | 16aOxrTQtV2 |
|---|---|
| InChI | InChI=1S/C33H50N6O10/c1-5-19(4)27(32(47)39-13-9-12-25(39)33(48)49)38-30(45)23(15-20-10-7-6-8-11-20)36-31(46)24(17-40)37-29(44)22(14-18(2)3)35-28(43)21(34)16-26(41)42/h6-8,10-11,18-19,21-25,27,40H,5,9,12-17,34H2,1-4H3,(H,35,43)(H,36,46)(H,37,44)(H,38,45)(H,41,42)(H,48,49)/t19-,21-,22-,23-,24-,25-,27-/m0/s1 |
| InChIKey | PLHBNGDSTIUHJZ-FXCIBJTHSA-N |
| Mol Weight | 690.8 g/mol |
| Molecular Formula | C33H50N6O10 |
| Exact Mass | 690.358842 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | LESuABpzMYE |
|---|---|
| Name | (S)-1-((2S,5S,8S,11S,14S)-14-amino-5-benzyl-2-((S)-sec-butyl)-15-carboxy-8-(hydroxymethyl)-11-isobutyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecan-1-oyl)pyrrolidine-2-carboxylic acid |
| Carrier Gas | Helium |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 690.358841824 u |
| Formula | C33H50N6O10 |
| GC Column | DB-WAX (30 m x 0.25 mm, film thickness 0.25 micrometer) |
| GC Oven Program | Oven temp 230oC |
| InChI | InChI=1S/C33H50N6O10/c1-5-19(4)27(32(47)39-13-9-12-25(39)33(48)49)38-30(45)23(15-20-10-7-6-8-11-20)36-31(46)24(17-40)37-29(44)22(14-18(2)3)35-28(43)21(34)16-26(41)42/h6-8,10-11,18-19,21-25,27,40H,5,9,12-17,34H2,1-4H3,(H,35,43)(H,36,46)(H,37,44)(H,38,45)(H,41,42)(H,48,49)/t19-,21-,22-,23-,24-,25-,27-/m0/s1 |
| InChIKey | PLHBNGDSTIUHJZ-FXCIBJTHSA-N |
| Instrument Name | Agilent GC-MS 7890 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1016/j.fochx.2022.100224 |
| Molecular Weight | 690.795 g/mol |
| Quality | 302 |
| SMILES | N([C@](C(N[C@](C(=O)N[C@](C(N[C@](C(N1[C@](C(O)=O)(CCC1)[H])=O)([C@@](C)(CC)[H])[H])=O)(CC=1C=CC=CC1)[H])(CO)[H])=O)(CC(C)C)[H])C([C@](CC(O)=O)(N)[H])=O |
| SPLASH | splash10-0002-0494510000-64f7664e277e1bb477eb |
| Source of Spectrum | FCX-13-SM1-DLSFIP (DOI: 10.1016/j.fochx.2022.100224) |
| Wiley ID | 1909585 |