![(2S)-1-[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid](/api/spectrum/LUjA1uT3o9T/structure.png?h=300&w=458 "(2S)-1-[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid")
| SpectraBase Compound ID | IHPYsZKlPJg |
|---|---|
| InChI | InChI=1S/C29H49N9O11/c1-13(2)22(36-27(46)23(15(4)39)37-24(43)16(30)7-9-19(31)40)26(45)35-17(8-10-20(32)41)25(44)33-12-21(42)34-14(3)28(47)38-11-5-6-18(38)29(48)49/h13-18,22-23,39H,5-12,30H2,1-4H3,(H2,31,40)(H2,32,41)(H,33,44)(H,34,42)(H,35,45)(H,36,46)(H,37,43)(H,48,49)/t14-,15+,16-,17-,18-,22-,23-/m0/s1 |
| InChIKey | ULKWFIMRKSXCPV-XMYKGWOESA-N |
| Mol Weight | 699.8 g/mol |
| Molecular Formula | C29H49N9O11 |
| Exact Mass | 699.355153 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | LUjA1uT3o9T |
|---|---|
| Name | (2S)-1-[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
| Carrier Gas | Helium |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 699.355153423 u |
| Formula | C29H49N9O11 |
| GC Column | DB-WAX (30 m x 0.25 mm, film thickness 0.25 micrometer) |
| GC Oven Program | Oven temp 230oC |
| InChI | InChI=1S/C29H49N9O11/c1-13(2)22(36-27(46)23(15(4)39)37-24(43)16(30)7-9-19(31)40)26(45)35-17(8-10-20(32)41)25(44)33-12-21(42)34-14(3)28(47)38-11-5-6-18(38)29(48)49/h13-18,22-23,39H,5-12,30H2,1-4H3,(H2,31,40)(H2,32,41)(H,33,44)(H,34,42)(H,35,45)(H,36,46)(H,37,43)(H,48,49)/t14-,15+,16-,17-,18-,22-,23-/m0/s1 |
| InChIKey | ULKWFIMRKSXCPV-XMYKGWOESA-N |
| Instrument Name | Agilent GC-MS 7890 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1016/j.fochx.2022.100224 |
| Molecular Weight | 699.763 g/mol |
| Quality | 271 |
| SMILES | N[C@](C(N[C@@]([C@](O)(C)[H])(C(=O)N[C@](C(N[C@@](CCC(=O)N)(C(=O)NCC(N[C@](C(N1[C@](C(=O)O)(CCC1)[H])=O)(C)[H])=O)[H])=O)(C(C)C)[H])[H])=O)(CCC(=O)N)[H] |
| SPLASH | splash10-00di-9204400000-173e5186cabaa96a049a |
| Source of Spectrum | FCX-13-SM1-QTVQGAP (DOI: 10.1016/j.fochx.2022.100224) |
| Wiley ID | 1909587 |