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]+ 823.44748 276.7
[M+Na]+ 845.42942 273.7
[M+NH4]+ 840.47402 274.4
[M+K]+ 861.40336 283.0
[M-H]- 821.43292 268.6
[M+Na-2H]- 843.41487 285.0
[M]+ 822.43965 273.0
[M]- 822.44075 273.0
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.