CID 3067278

Digitoxigenin-3-beta-n-l-rhamnosylglycyl ester

Structural Information

Molecular Formula
C31H47NO9
SMILES
CC(C(C(C(C=NCC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)C)O)O)O)O
InChI
InChI=1S/C31H47NO9/c1-17(33)27(37)28(38)24(34)14-32-15-26(36)41-20-6-9-29(2)19(13-20)4-5-23-22(29)7-10-30(3)21(8-11-31(23,30)39)18-12-25(35)40-16-18/h12,14,17,19-24,27-28,33-34,37-39H,4-11,13,15-16H2,1-3H3
InChIKey
WKIVBZWPTBUZTN-UHFFFAOYSA-N
Compound name
[14-hydroxy-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-3-yl] 2-(2,3,4,5-tetrahydroxyhexylideneamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.3251 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.33238 229.7
[M+Na]+ 600.31432 227.8
[M+NH4]+ 595.35892 235.4
[M+K]+ 616.28826 226.5
[M-H]- 576.31782 228.0
[M+Na-2H]- 598.29977 225.6
[M]+ 577.32455 228.3
[M]- 577.32565 228.3
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.