| SpectraBase Compound ID | 2SxGVZN2OJX |
|---|---|
| InChI | InChI=1S/C27H33N7O13S/c28-27(33-24(41)13-4-1-7-17(35)20(13)37)29-10-2-5-15(25(42)30-12-19(36)31-16-6-3-11-34(44)26(16)43)32-23(40)14-8-9-18(48(45,46)47)22(39)21(14)38/h1,4,7-9,15-16,35,37-39,44H,2-3,5-6,10-12H2,(H,30,42)(H,31,36)(H,32,40)(H,45,46,47)(H3,28,29,33,41)/t15-,16+/m1/s1 |
| InChIKey | AAZGAWHIAQHAKU-CVEARBPZSA-N |
| Mol Weight | 695.7 g/mol |
| Molecular Formula | C27H33N7O13S |
| Exact Mass | 695.185705 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | E49rRR5XrL |
|---|---|
| Name | 4-[[(1R)-4-[[(E)-N'-(2,3-dihydroxybenzoyl)carbamimidoyl]amino]-1-[[2-[[(3S)-1-hydroxy-2-oxo-3-piperidyl]amino]-2-oxo-ethyl]carbamoyl]butyl]carbamoyl]-2,3-dihydroxy-benzenesulfonic acid |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H33N7O13S |
| InChI | InChI=1S/C27H33N7O13S/c28-27(33-24(41)13-4-1-7-17(35)20(13)37)29-10-2-5-15(25(42)30-12-19(36)31-16-6-3-11-34(44)26(16)43)32-23(40)14-8-9-18(48(45,46)47)22(39)21(14)38/h1,4,7-9,15-16,35,37-39,44H,2-3,5-6,10-12H2,(H,30,42)(H,31,36)(H,32,40)(H,45,46,47)(H3,28,29,33,41)/t15-,16+/m1/s1 |
| InChIKey | AAZGAWHIAQHAKU-CVEARBPZSA-N |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np4006579 |
| SMILES | N(C(c1c(c(c(S(=O)(=O)O)cc1)O)O)=O)[C@](CCCN\C(=N\C(c1cccc(c1O)O)=O)N)(C(NCC(N[C@]1(CCCN(C1=O)O)[H])=O)=O)[H] |
| SPLASH | splash10-00kb-0901000000-b9657b021664038b1ec4 |
| Source of Spectrum | G4-76-SM4-Heterobactin S2 |
| Wiley ID | 1865665 |