![(S)-2-(3-Carbamoyl-6-hydroxy-cyclohexa-2,4-dienylamino)-4-[(R)-1-(carboxymethyl-carbamoyl)-2-mercapto-ethylcarbamoyl]-butyric acid](/api/spectrum/7JMzxE07A7Q/structure.png?h=300&w=458 "(S)-2-(3-Carbamoyl-6-hydroxy-cyclohexa-2,4-dienylamino)-4-[(R)-1-(carboxymethyl-carbamoyl)-2-mercapto-ethylcarbamoyl]-butyric acid")
| SpectraBase Compound ID | 1pB7c3Jn2xz |
|---|---|
| InChI | InChI=1S/C17H24N4O8S/c18-15(26)8-1-3-12(22)10(5-8)20-9(17(28)29)2-4-13(23)21-11(7-30)16(27)19-6-14(24)25/h1,3,5,9-12,20,22,30H,2,4,6-7H2,(H2,18,26)(H,19,27)(H,21,23)(H,24,25)(H,28,29)/t9-,10?,11-,12?/m0/s1 |
| InChIKey | UUEJYMBIBWTGJG-VOBJUBJWSA-N |
| Mol Weight | 444.46 g/mol |
| Molecular Formula | C17H24N4O8S |
| Exact Mass | 444.131485 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7JMzxE07A7Q |
|---|---|
| Name | (S)-2-(3-Carbamoyl-6-hydroxy-cyclohexa-2,4-dienylamino)-4-[(R)-1-(carboxymethyl-carbamoyl)-2-mercapto-ethylcarbamoyl]-butyric acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C17H24N4O8S |
| InChI | InChI=1S/C17H24N4O8S/c18-15(26)8-1-3-12(22)10(5-8)20-9(17(28)29)2-4-13(23)21-11(7-30)16(27)19-6-14(24)25/h1,3,5,9-12,20,22,30H,2,4,6-7H2,(H2,18,26)(H,19,27)(H,21,23)(H,24,25)(H,28,29)/t9-,10?,11-,12?/m0/s1 |
| InChIKey | UUEJYMBIBWTGJG-VOBJUBJWSA-N |
| Molecular Weight | 444.459 g/mol |
| SMILES | N(C1C=C(C=CC1O)C(=O)N)[C@@](CCC(N[C@@](CS)(C(NCC(=O)O)=O)[H])=O)(C(=O)O)[H] |
| SPLASH | splash10-004j-0101900000-2af5accb9c5880b1ea3d |
| Source of Spectrum | CRT-15-1202-M2 |
| Synonyms | 6-(Glutathionyl)-2-(aminocarbonyl)-5-hydroxycyclohexa-1,3-diene |
| Wiley ID | 1709929 |