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 281.5
[M+Na]+ 829.43447 280.6
[M-H]- 805.43797 278.3
[M+NH4]+ 824.47907 282.1
[M+K]+ 845.40841 290.4
[M+H-H2O]+ 789.44251 279.4
[M+HCOO]- 851.44345 283.0
[M+CH3COO]- 865.45910 285.8
[M+Na-2H]- 827.41992 297.6
[M]+ 806.44470 283.5
[M]- 806.44580 283.5
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.