CID 101829415

Monoacetate, digitoxin

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

119
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 286.0
[M+Na]+ 829.43447 286.3
[M-H]- 805.43797 282.7
[M+NH4]+ 824.47907 286.3
[M+K]+ 845.40841 288.6
[M+H-H2O]+ 789.44251 278.5
[M+HCOO]- 851.44345 287.2
[M+CH3COO]- 865.45910 290.0
[M+Na-2H]- 827.41992 304.0
[M]+ 806.44470 289.1
[M]- 806.44580 289.1
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.