| SpectraBase Compound ID | LBLTKovhU2p |
|---|---|
| InChI | InChI=1S/C22H28O4/c1-14-7-6-9-21(3,15(14)2)11-12-22(4)10-8-16-19(24)18(25-5)13-17(23)20(16)26-22/h7-8,10,13,15H,6,9,11-12H2,1-5H3/t15-,21-,22+/m1/s1 |
| InChIKey | SZJSGGQQLVNUTO-RTOPAQNCSA-N |
| Mol Weight | 356.46 g/mol |
| Molecular Formula | C22H28O4 |
| Exact Mass | 356.198759 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Cq4H3Xn5aQL |
|---|---|
| Name | Metachromin J |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C22H28O4 |
| InChI | InChI=1S/C22H28O4/c1-14-7-6-9-21(3,15(14)2)11-12-22(4)10-8-16-19(24)18(25-5)13-17(23)20(16)26-22/h7-8,10,13,15H,6,9,11-12H2,1-5H3/t15-,21-,22+/m1/s1 |
| InChIKey | SZJSGGQQLVNUTO-RTOPAQNCSA-N |
| Molecular Weight | 356.462 g/mol |
| SMILES | C12=C(C(=O)C=C(C2=O)OC)O[C@@](C=C1)(CC[C@@]1([C@@](C(C)=CCC1)(C)[H])C)C |
| SPLASH | splash10-0a4i-0091000000-da5477bc6942adff36b2 |
| Source of Spectrum | H1-67-795-1 |
| Wiley ID | 1593463 |