Gitoxin
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002322
Dataset description:
This MassBank record with Accession MSBNK-Waters-WA002322 contains the MS mass spectrum of Gitoxin with the InChIkey LKRDZKPBAOKJBT-CNPIRKNPSA-N.
Source: Gitoxin
Chemical Info
| InChI | InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 |
|---|---|
| SMILES | CC(O1)C(OC(C8)OC(C)C(C(O)8)O)C(O)CC(OC(C7O)C(OC(C7)OC(C2)CCC(C([H])36)(C(CCC3(C(O)(C4(C)CC6)CC(C4C(=C5)COC5=O)O)[H])([H])2)C)C)1 |
| InChI Key | LKRDZKPBAOKJBT-CNPIRKNPSA-N |
| Molecular Formula | C41H64O14 |
| Exact Mass | 780.430 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 | 924bcc12-35b9-49c0-ac09-03c36479d648 |
| Package id | msbnk-waters-wa002322 |
| Resource type | HTML |
| State | active |