SpectraBase Spectrum ID |
JEom7NXsEy0 |
Name |
Digoxigenin |
CAS Registry Number |
1672-46-4 |
Classification |
Pharmaceutical drug, cardiac glycoside |
Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
Exact Mass |
390.240624190 u |
Formula |
C23H34O5 |
InChI |
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15?,16-,17-,18+,19-,21+,22+,23+/m1/s1 |
InChIKey |
SHIBSTMRCDJXLN-CZPNZENRSA-N |
Ionization Type |
Electron Ionization (EI) |
Molecular Weight |
390.520 g/mol |
Nominal Mass |
390 u |
Quality |
942 |
SMILES |
OC1C[C@@]2([C@@]([C@@]3([C@]([C@@]4([C@]([C@@](C3)(O)[H])([C@@](C3=CC(OC3)=O)(CC4)[H])C)O)(CC2)[H])[H])(CC1)C)[H] |
SPLASH |
splash10-0zfu-2931000000-71aff9be971e9ccf7e77 |
Source of Spectrum |
DigiLab GmbH (C) 2024 |
Synonyms |
Digoxigenine
Lanadigenin
4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-Trihydroxy-10,13-dimethyl-\r1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one |
Technique |
DI/MS |
Wiley ID |
DD2024_009165 |