| SpectraBase Compound ID | 87uuho7MrU8 |
|---|---|
| InChI | InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)19(35)13-20(40-3)32-18-14-31(38)27(44-29(37)17-11-9-8-10-12-17)21(18)33(43-6,26(36)28(31)42-5)22(25(32)34)23(41-4)24(30)32/h8-12,18-28,35-36,38H,7,13-16H2,1-6H3/t18?,19?,20-,21?,22?,23-,24?,25?,26?,27+,28-,30-,31+,32-,33+/m0/s1/i6D3 |
| InChIKey | VEMVATSAPLNYSX-PSDPXKAWSA-N |
| Mol Weight | 620.8 g/mol |
| Molecular Formula | C33H442D3NO10 |
| Exact Mass | 620.338827 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7VD4ofWVae |
|---|---|
| Name | 14-(Benzoyloxy)-8-(trideuteriomethoxy)-aconine |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C33H44D3NO10 |
| InChI | InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)19(35)13-20(40-3)32-18-14-31(38)27(44-29(37)17-11-9-8-10-12-17)21(18)33(43-6,26(36)28(31)42-5)22(25(32)34)23(41-4)24(30)32/h8-12,18-28,35-36,38H,7,13-16H2,1-6H3/t18?,19?,20-,21?,22?,23-,24?,25?,26?,27+,28-,30-,31+,32-,33+/m0/s1/i6D3 |
| InChIKey | VEMVATSAPLNYSX-PSDPXKAWSA-N |
| Molecular Weight | 620.754 g/mol |
| SMILES | OC1[C@@]2(C3[C@@]4(C(C([C@@]5(C6C4C[C@]([C@](C5O)(OC)[H])([C@@]6(OC(=O)c4ccccc4)[H])O)OC([2D])([2D])[2D])[C@@]3(OC)[H])N(C2)CC)[C@](C1)(OC)[H])COC |
| SPLASH | splash10-000i-0000091000-8234491fa31477d1f973 |
| Source of Spectrum | X2-52-724-7 |
| Wiley ID | 1603155 |