![L-Alanyl-l-phenylalanyl-l-lysine-[3-(2-chloro-ethyl)-3-nitroso-1-methyl-ureidomethyl]-amide](/api/spectrum/CKQkxGVlNQ5/structure.png?h=300&w=458 "L-Alanyl-l-phenylalanyl-l-lysine-[3-(2-chloro-ethyl)-3-nitroso-1-methyl-ureidomethyl]-amide")
| SpectraBase Compound ID | EuX8bCEeMGy |
|---|---|
| InChI | InChI=1S/C24H39ClN8O5/c1-17(27)21(34)30-20(16-18-8-4-3-5-9-18)23(36)29-19(10-6-7-12-26)22(35)28-13-15-32(2)24(37)33(31-38)14-11-25/h3-5,8-9,17,19-20H,6-7,10-16,26-27H2,1-2H3,(H,28,35)(H,29,36)(H,30,34) |
| InChIKey | QEECWUCLCLZNCT-UHFFFAOYSA-N |
| Mol Weight | 555.1 g/mol |
| Molecular Formula | C24H39ClN8O5 |
| Exact Mass | 554.273194 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CKQkxGVlNQ5 |
|---|---|
| Name | L-Alanyl-L-phenylalanyl-L-lysine-[3-(2-chloro-ethyl)-3-nitroso-1-methyl-ureidomethyl]-amide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 554.273194083 u |
| Formula | C24H39ClN8O5 |
| InChI | InChI=1S/C24H39ClN8O5/c1-17(27)21(34)30-20(16-18-8-4-3-5-9-18)23(36)29-19(10-6-7-12-26)22(35)28-13-15-32(2)24(37)33(31-38)14-11-25/h3-5,8-9,17,19-20H,6-7,10-16,26-27H2,1-2H3,(H,28,35)(H,29,36)(H,30,34) |
| InChIKey | QEECWUCLCLZNCT-UHFFFAOYSA-N |
| Molecular Weight | 555.080 g/mol |
| SMILES | N(C(C(NC(CCCCN)C(NCCN(C(N(CCCl)N=O)=O)C)=O)=O)Cc1ccccc1)C(C(N)C)=O |