| SpectraBase Compound ID | BMzHEDxXyWl |
|---|---|
| InChI | InChI=1S/C37H49NO12/c1-10-25(41)48-28-19(4)15-37(45)27(28)30(49-31(42)18(2)3)36(17-46-32(43)22-12-11-13-38-16-22)24(47-20(5)39)14-23-26(34(23,7)8)29(36)35(9,33(37)44)50-21(6)40/h11-13,16,18-19,23-24,26-30,45H,10,14-15,17H2,1-9H3/t19-,23-,24+,26-,27?,28-,29?,30+,35-,36+,37+/m0/s1 |
| InChIKey | KRURFYCUEYWTFI-YOWOAFTNSA-N |
| Mol Weight | 699.8 g/mol |
| Molecular Formula | C37H49NO12 |
| Exact Mass | 699.325476 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 2neetTef5PA |
|---|---|
| Name | Premyrsinol-3-propanoate-5-isobutyrate - 7,13-Diacetate - 17-Nicotinate |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C37H49NO12 |
| InChI | InChI=1S/C37H49NO12/c1-10-25(41)48-28-19(4)15-37(45)27(28)30(49-31(42)18(2)3)36(17-46-32(43)22-12-11-13-38-16-22)24(47-20(5)39)14-23-26(34(23,7)8)29(36)35(9,33(37)44)50-21(6)40/h11-13,16,18-19,23-24,26-30,45H,10,14-15,17H2,1-9H3/t19-,23-,24+,26-,27?,28-,29?,30+,35-,36+,37+/m0/s1 |
| InChIKey | KRURFYCUEYWTFI-YOWOAFTNSA-N |
| Molecular Weight | 699.794 g/mol |
| SMILES | O[C@@]12C([C@]([C@]3(C([C@]4(C(C)(C)[C@]4(C[C@]3(OC(=O)C)[H])[H])[H])[C@@](C2=O)(OC(=O)C)C)COC(c2cnccc2)=O)(OC(=O)C(C)C)[H])[C@]([C@@](C)(C1)[H])(OC(=O)CC)[H] |
| SPLASH | splash10-00di-0900000000-fb80c78f89fba7b0d0da |
| Source of Spectrum | G4-62-1403-4 |
| Wiley ID | 1608048 |