CID 91809627

Digoxin, dihydro-

Structural Information

Molecular Formula
C42H68O14
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@@](C[C@@H]2O)(C)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]5C[C@H]([C@]7([C@@]6(CC[C@@H]7[C@@H]8CC(=O)OC8)O)C)O)C)C)C)O)O
InChI
InChI=1S/C42H68O14/c1-20-36(48)29(43)16-35(51-20)54-37-22(3)55-40(5,18-31(37)45)56-38-21(2)52-34(17-30(38)44)53-25-9-11-39(4)24(14-25)7-8-27-28(39)15-32(46)41(6)26(10-12-42(27,41)49)23-13-33(47)50-19-23/h20-32,34-38,43-46,48-49H,7-19H2,1-6H3/t20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36-,37-,38-,39+,40+,41+,42+/m1/s1
InChIKey
VEWZDADDWHCQJR-LODAONNOSA-N
Compound name
(4S)-4-[(3S,5R,8R,9S,10S,12R,13S,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-2,6-dimethyloxan-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]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.4609 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.46818 275.4
[M+Na]+ 819.45012 272.1
[M+NH4]+ 814.49472 273.0
[M+K]+ 835.42406 280.3
[M-H]- 795.45362 266.8
[M+Na-2H]- 817.43557 285.9
[M]+ 796.46035 271.6
[M]- 796.46145 271.6
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.