| SpectraBase Compound ID | 4UtdR8z56JL |
|---|---|
| InChI | InChI=1S/C36H46O12/c1-9-25(40)46-28-18(2)16-36(43)27(28)30(47-31(41)22-13-11-10-12-14-22)35(17-44-19(3)37)24(45-20(4)38)15-23-26(33(23,6)7)29(35)34(8,32(36)42)48-21(5)39/h10-14,18,23-24,26-30,43H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27?,28-,29?,30+,34-,35+,36+/m0/s1 |
| InChIKey | XCYFSKKZKGHHRG-NJXWLSKHSA-N |
| Mol Weight | 670.8 g/mol |
| Molecular Formula | C36H46O12 |
| Exact Mass | 670.298927 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Fog4jfvkmxA |
|---|---|
| Name | Premyrsinol-3-propanoate-5-benzoate - 7,13,17-Triacetate |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C36H46O12 |
| InChI | InChI=1S/C36H46O12/c1-9-25(40)46-28-18(2)16-36(43)27(28)30(47-31(41)22-13-11-10-12-14-22)35(17-44-19(3)37)24(45-20(4)38)15-23-26(33(23,6)7)29(35)34(8,32(36)42)48-21(5)39/h10-14,18,23-24,26-30,43H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27?,28-,29?,30+,34-,35+,36+/m0/s1 |
| InChIKey | XCYFSKKZKGHHRG-NJXWLSKHSA-N |
| Molecular Weight | 670.752 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(=O)C)(OC(=O)c2ccccc2)[H])[C@]([C@@](C)(C1)[H])(OC(=O)CC)[H] |
| SPLASH | splash10-0a4i-0900000000-e0e64eff24687385636f |
| Source of Spectrum | G4-62-1403-6 |
| Wiley ID | 1608044 |