CID 214158

Mono-o-ethylidene digoxin

Structural Information

Molecular Formula
C43H66O14
SMILES
CC1C2C(CC(O1)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5CCC6(C(C5)CCC7C6CC(C8(C7(CCC8C9=CC(=O)OC9)O)C)O)C)C)C)OC(O2)C
InChI
InChI=1S/C43H66O14/c1-20-38(56-36-17-31(45)39(21(2)51-36)57-37-18-32-40(22(3)52-37)54-23(4)53-32)30(44)16-35(50-20)55-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(46)42(6)27(10-12-43(28,42)48)24-13-34(47)49-19-24/h13,20-23,25-33,35-40,44-46,48H,7-12,14-19H2,1-6H3
InChIKey
XSIFZKGDUSXJRD-UHFFFAOYSA-N
Compound name
3-[3-[5-[5-[(2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-4-hydroxy-6-methyloxan-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

806.44525 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.45253 277.9
[M+Na]+ 829.43447 275.5
[M+NH4]+ 824.47907 275.7
[M+K]+ 845.40841 284.3
[M-H]- 805.43797 270.0
[M+Na-2H]- 827.41992 286.1
[M]+ 806.44470 274.4
[M]- 806.44580 274.4
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.