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 256.8
[M+Na]+ 743.32492 256.3
[M+NH4]+ 738.36952 256.2
[M+K]+ 759.29886 260.7
[M-H]- 719.32842 250.0
[M+Na-2H]- 741.31037 268.8
[M]+ 720.33515 254.6
[M]- 720.33625 254.6
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.