Digitoxin
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000567
Dataset description:
This MassBank record with Accession MSBNK-Waters-WA000567 contains the MS mass spectrum of Digitoxin with the InChIkey WDJUZGPOPHTGOT-XUDUSOBPSA-N.
Source: Digitoxin
Chemical Info
| InChI | InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 |
|---|---|
| SMILES | O(C1)C(=O)C=C1C(C8)C(C)(C7)C(C8)(C([H])(C6(C7)[H])CCC(C6(C)2)([H])CC(OC(C3)OC(C)C(OC(C4)OC(C)C(OC(C5)OC(C)C(C(O)5)O)C(O)4)C(O)3)CC2)O |
| InChI Key | WDJUZGPOPHTGOT-XUDUSOBPSA-N |
| Molecular Formula | C41H64O13 |
| Exact Mass | 764.435 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | January 11, 2024 |
| Metadata last updated | January 11, 2024 |
| Created | January 11, 2024 |
| Format | HTML |
| License | Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) |
| Id | 912c75d6-e2ce-4333-a1f0-063174bcb34d |
| Package id | msbnk-waters-wa000567 |
| Resource type | HTML |
| State | active |