CID 102093783

Digoxoside

Structural Information

Molecular Formula
C47H74O17
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]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6C[C@H]([C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)C)C)C)C)O)O
InChI
InChI=1S/C47H74O17/c1-21-41(54)31(48)16-38(57-21)62-43-23(3)59-40(18-33(43)50)64-44-24(4)60-39(19-34(44)51)63-42-22(2)58-37(17-32(42)49)61-27-9-11-45(5)26(14-27)7-8-29-30(45)15-35(52)46(6)28(10-12-47(29,46)55)25-13-36(53)56-20-25/h13,21-24,26-35,37-44,48-52,54-55H,7-12,14-20H2,1-6H3/t21-,22-,23-,24-,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+/m1/s1
InChIKey
RDWJFVWFSYHOTB-YQIAHCFOSA-N
Compound name
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,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-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

910.4926 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.49988 296.1
[M+Na]+ 933.48182 293.3
[M+NH4]+ 928.52642 294.2
[M+K]+ 949.45576 302.0
[M-H]- 909.48532 288.5
[M+Na-2H]- 931.46727 309.1
[M]+ 910.49205 293.1
[M]- 910.49315 293.1
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.