CID 197877

Digitoxin acetonide

Structural Information

Molecular Formula
C44H68O13
SMILES
CC1C2C(CC(O1)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5CCC6(C(C5)CCC7C6CCC8(C7(CCC8C9=CC(=O)OC9)O)C)C)C)C)OC(O2)(C)C
InChI
InChI=1S/C44H68O13/c1-22-38(54-36-19-32(46)39(23(2)51-36)55-37-20-33-40(24(3)52-37)57-41(4,5)56-33)31(45)18-35(50-22)53-27-10-13-42(6)26(17-27)8-9-30-29(42)11-14-43(7)28(12-15-44(30,43)48)25-16-34(47)49-21-25/h16,22-24,26-33,35-40,45-46,48H,8-15,17-21H2,1-7H3
InChIKey
KFAYAZVXZCHDLA-UHFFFAOYSA-N
Compound name
3-[14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[(2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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

804.466 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.47328 282.1
[M+Na]+ 827.45522 281.4
[M-H]- 803.45872 279.5
[M+NH4]+ 822.49982 282.7
[M+K]+ 843.42916 289.3
[M+H-H2O]+ 787.46326 279.3
[M+HCOO]- 849.46420 283.6
[M+CH3COO]- 863.47985 286.4
[M+Na-2H]- 825.44067 298.0
[M]+ 804.46545 284.3
[M]- 804.46655 284.3
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.