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 282.2
[M+Na]+ 819.45012 282.8
[M-H]- 795.45362 277.9
[M+NH4]+ 814.49472 282.3
[M+K]+ 835.42406 285.1
[M+H-H2O]+ 779.45816 275.7
[M+HCOO]- 841.45910 283.3
[M+CH3COO]- 855.47475 286.2
[M+Na-2H]- 817.43557 300.6
[M]+ 796.46035 282.5
[M]- 796.46145 282.5
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.