CID 75072220

Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside]

Structural Information

Molecular Formula
C41H64O17
SMILES
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1-3H3
InChIKey
NQKAYUABNWNCPK-UHFFFAOYSA-N
Compound name
3-[14-hydroxy-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-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
2
Annotation Hits

0
References

0
Patents

828.41437 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.42165 281.4
[M+Na]+ 851.40359 281.8
[M-H]- 827.40709 276.6
[M+NH4]+ 846.44819 281.4
[M+K]+ 867.37753 286.6
[M+H-H2O]+ 811.41163 275.9
[M+HCOO]- 873.41257 282.4
[M+CH3COO]- 887.42822 285.3
[M+Na-2H]- 849.38904 299.8
[M]+ 828.41382 281.2
[M]- 828.41492 281.2
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.