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]+ 721.342976 260.1
[M+Na]+ 743.324918 261.0
[M-H]- 719.328424 260.0
[M+NH4]+ 738.369523 261.0
[M+K]+ 759.298858 258.8
[M+H-H2O]+ 703.332960 248.1
[M+HCOO]- 765.333901 262.4
[M+CH3COO]- 779.349551 281.2
[M+Na-2H]- 741.310366 276.4
[M]+ 720.33515142 266.2
[M]- 720.33624858 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.