Dataset

Digitoxin

This MassBank record with Accession MSBNK-Waters-WA000565 contains the MS mass spectrum of Digitoxin with the InChIkey WDJUZGPOPHTGOT-XUDUSOBPSA-N.

Chemical Info

molecular Image
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

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000565
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MetadataCreated 2024-01-11T22:43:33.139951
MetadataModified 2025-02-09T20:27:31.755796
MetadataPublished 2016-01-19
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