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 276.2
[M+Na]+ 827.45522 273.2
[M+NH4]+ 822.49982 273.7
[M+K]+ 843.42916 282.2
[M-H]- 803.45872 268.0
[M+Na-2H]- 825.44067 283.7
[M]+ 804.46545 272.4
[M]- 804.46655 272.4
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.