CID 208126

Digoxin, diacetate

Structural Information

Molecular Formula
C45H68O16
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC(=O)C)OC3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)OC(=O)C)O
InChI
InChI=1S/C45H68O16/c1-21-40(51)33(57-24(4)46)18-38(54-21)61-42-23(3)56-39(19-34(42)58-25(5)47)60-41-22(2)55-37(17-32(41)48)59-28-10-12-43(6)27(15-28)8-9-30-31(43)16-35(49)44(7)29(11-13-45(30,44)52)26-14-36(50)53-20-26/h14,21-23,27-35,37-42,48-49,51-52H,8-13,15-20H2,1-7H3/t21-,22-,23-,27-,28+,29-,30-,31+,32+,33+,34+,35-,37+,38+,39+,40-,41?,42-,43+,44+,45+/m1/s1
InChIKey
MGZLUNICOCHCEI-MLKQVVFXSA-N
Compound name
[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-4-acetyloxy-6-[(2R,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.45074 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.45802 293.3
[M+Na]+ 887.43996 293.2
[M-H]- 863.44346 291.2
[M+NH4]+ 882.48456 293.8
[M+K]+ 903.41390 294.5
[M+H-H2O]+ 847.44800 286.1
[M+HCOO]- 909.44894 294.5
[M+CH3COO]- 923.46459 297.1
[M+Na-2H]- 885.42541 312.3
[M]+ 864.45019 297.7
[M]- 864.45129 297.7
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

patents stripe