CID 54361

Digoxigenin-beta-tetraacetyl-d-glucoside

Structural Information

Molecular Formula
C37H52O14
SMILES
CC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C37H52O14/c1-18(38)45-17-28-31(47-19(2)39)32(48-20(3)40)33(49-21(4)41)34(51-28)50-24-9-11-35(5)23(14-24)7-8-26-27(35)15-29(42)36(6)25(10-12-37(26,36)44)22-13-30(43)46-16-22/h13,23-29,31-34,42,44H,7-12,14-17H2,1-6H3/t23-,24+,25-,26?,27?,28?,29-,31-,32?,33?,34-,35+,36+,37+/m1/s1
InChIKey
VYLIHPCLJRTEJQ-PMGSRBAGSA-N
Compound name
[(3R,6R)-3,4,5-triacetyloxy-6-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-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]oxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.3357 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.34298 260.1
[M+Na]+ 743.32492 261.0
[M-H]- 719.32842 260.0
[M+NH4]+ 738.36952 261.0
[M+K]+ 759.29886 258.8
[M+H-H2O]+ 703.33296 248.1
[M+HCOO]- 765.33390 262.4
[M+CH3COO]- 779.34955 281.2
[M+Na-2H]- 741.31037 276.4
[M]+ 720.33515 266.2
[M]- 720.33625 266.2
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.