CID 91809647

Digoxin acetonide

Structural Information

Molecular Formula
C43H66O15
SMILES
C[C@@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]3[C@H](C[C@@H](O[C@@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6C[C@H]([C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)C)C)O)OC(O2)(C)C
InChI
InChI=1S/C43H66O15/c1-20-36(54-34-17-29(45)38(39(48)56-34)55-35-18-30-37(21(2)52-35)58-40(3,4)57-30)28(44)16-33(51-20)53-24-9-11-41(5)23(14-24)7-8-26-27(41)15-31(46)42(6)25(10-12-43(26,42)49)22-13-32(47)50-19-22/h13,20-21,23-31,33-39,44-46,48-49H,7-12,14-19H2,1-6H3/t20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34-,35+,36-,37-,38+,39+,41+,42+,43+/m1/s1
InChIKey
OZWHNRFCALNOMM-CNIMNWTOSA-N
Compound name
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2R,4S,5S,6S)-5-[[(3aR,4R,6S,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4,6-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.4402 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.447476 281.7
[M+Na]+ 845.429418 281.0
[M-H]- 821.432924 278.9
[M+NH4]+ 840.474023 282.4
[M+K]+ 861.403358 289.7
[M+H-H2O]+ 805.437460 279.9
[M+HCOO]- 867.438401 283.2
[M+CH3COO]- 881.454051 286.0
[M+Na-2H]- 843.414866 297.9
[M]+ 822.43965142 283.3
[M]- 822.44074858 283.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.