CID 27886

Digitoxin digitoxoside

Structural Information

Molecular Formula
C35H54O10
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]3CC[C@]4([C@@H](C3)CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)C)O)O
InChI
InChI=1S/C35H54O10/c1-18-31(39)26(36)15-30(42-18)45-32-19(2)43-29(16-27(32)37)44-22-7-10-33(3)21(14-22)5-6-25-24(33)8-11-34(4)23(9-12-35(25,34)40)20-13-28(38)41-17-20/h13,18-19,21-27,29-32,36-37,39-40H,5-12,14-17H2,1-4H3/t18-,19-,21-,22+,23-,24?,25?,26+,27+,29+,30+,31-,32-,33+,34-,35+/m1/s1
InChIKey
CERUVRSAHAFOLZ-LAWPZHMJSA-N
Compound name
3-[(3S,5R,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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

11
References

0
Patents

634.3717 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.37898 246.4
[M+Na]+ 657.36092 245.3
[M-H]- 633.36442 254.1
[M+NH4]+ 652.40552 252.4
[M+K]+ 673.33486 245.5
[M+H-H2O]+ 617.36896 240.9
[M+HCOO]- 679.36990 237.0
[M+CH3COO]- 693.38555 247.6
[M+Na-2H]- 655.34637 237.0
[M]+ 634.37115 239.4
[M]- 634.37225 239.4
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.