| SpectraBase Compound ID | 4H0n3mX5w26 |
|---|---|
| InChI | InChI=1S/C18H21NO5/c1-23-17(21)16-9-13-7-8-14(20)10-15(13)19(16)18(22)24-11-12-5-3-2-4-6-12/h2-8,13-16,20H,9-11H2,1H3/t13-,14+,15+,16-/m0/s1 |
| InChIKey | VLUFYRHENDTKLA-JJXSEGSLSA-N |
| Mol Weight | 331.37 g/mol |
| Molecular Formula | C18H21NO5 |
| Exact Mass | 331.141973 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3eippr72ddz |
|---|---|
| Name | (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylic acid O1-benzyl ester O2-methyl ester |
| Alternate Name(s) | (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylic acid O2-methyl ester O1-(phenylmethyl) ester 1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate O1-benzyl O2-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate O2-methyl O1-(phenylmethyl) (2S,3aR,6S,7aR)-6-oxidanyl-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C18H21NO5 |
| InChI | InChI=1S/C18H21NO5/c1-23-17(21)16-9-13-7-8-14(20)10-15(13)19(16)18(22)24-11-12-5-3-2-4-6-12/h2-8,13-16,20H,9-11H2,1H3/t13-,14+,15+,16-/m0/s1 |
| InChIKey | VLUFYRHENDTKLA-JJXSEGSLSA-N |
| Molecular Weight | 331.368 g/mol |
| SMILES | O[C@@]1(C=C[C@@]2([C@](N([C@@](C2)(C(=O)OC)[H])C(OCc2ccccc2)=O)(C1)[H])[H])[H] |
| SPLASH | splash10-002g-6490000000-e2e0ac08296a5ed21767 |
| Source of Spectrum | C-117-11109-11 |
| Wiley ID | 759370 |