| SpectraBase Compound ID | 7YNpmBuQXmu |
|---|---|
| InChI | InChI=1S/C31H42N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-21,24-25,27,31H,8,22H2,1-6H3,(H,32,35)(H,33,34)/b15-11-,17-16+,19-18+,20-12-,23-21+/t24-,25+,27-,31-/m0/s1 |
| InChIKey | XHTUDGVBJDVOEZ-PSXYSELWSA-N |
| Mol Weight | 538.7 g/mol |
| Molecular Formula | C31H42N2O6 |
| Exact Mass | 538.304287 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IU8x7T4eWq3 |
|---|---|
| Name | Crocacin A |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C31H42N2O6 |
| InChI | InChI=1S/C31H42N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-21,24-25,27,31H,8,22H2,1-6H3,(H,32,35)(H,33,34)/b15-11-,17-16+,19-18+,20-12-,23-21+/t24-,25+,27-,31-/m0/s1 |
| InChIKey | XHTUDGVBJDVOEZ-PSXYSELWSA-N |
| Molecular Weight | 538.685 g/mol |
| SMILES | N(\C=C/C\C=C/C(NCC(=O)OC)=O)C(\C=C\(\C=C\[C@@]([C@@]([C@@]([C@](\C=C\c1ccccc1)(OC)[H])(C)[H])(OC)[H])(C)[H])C)=O |
| SPLASH | splash10-000j-1871090000-96b90123b9a43da8eb0c |
| Source of Spectrum | U1-1999-1088-1 |
| Synonyms | 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-1-oxo-11-phenylundeca-2,4,10-trienyl]amino]-1-oxohexa-2,5-dienyl]amino]acetic acid methyl ester 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenyl-undeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetic acid methyl ester Methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenyl-undeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate Methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenyl-undeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]ethanoate |
| Wiley ID | 752695 |