CID 3035155

Digitoxin, monoacetate

Structural Information

Molecular Formula
C43H66O14
SMILES
C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2C[C@H](O[C@@H]([C@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)OC(=O)C)O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)O)O
InChI
InChI=1S/C43H66O14/c1-21-38(48)31(45)17-35(51-21)56-33-19-37(53-23(3)40(33)57-36-18-32(46)39(22(2)52-36)54-24(4)44)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35-,36-,37-,38-,39-,40-,41+,42-,43?/m1/s1
InChIKey
YTOYNGLDTBVTJA-MLRICCPWSA-N
Compound name
[(2R,3S,4S,6R)-6-[(2R,3R,4S,6S)-4-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-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]-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.44525 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.45253 279.4
[M+Na]+ 829.43447 277.1
[M+NH4]+ 824.47907 277.6
[M+K]+ 845.40841 284.5
[M-H]- 805.43797 271.6
[M+Na-2H]- 827.41992 291.0
[M]+ 806.44470 276.2
[M]- 806.44580 276.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.