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 233.6
[M+Na]+ 600.31432 230.3
[M-H]- 576.31782 233.9
[M+NH4]+ 595.35892 243.8
[M+K]+ 616.28826 229.9
[M+H-H2O]+ 560.32236 231.3
[M+HCOO]- 622.32330 229.9
[M+CH3COO]- 636.33895 252.2
[M+Na-2H]- 598.29977 226.6
[M]+ 577.32455 228.0
[M]- 577.32565 228.0
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.