CID 37038

Digitoxigenin-beta-tetraacetyl-d-glucoside

Structural Information

Molecular Formula
C37H52O13
SMILES
CC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C37H52O13/c1-19(38)44-18-29-31(46-20(2)39)32(47-21(3)40)33(48-22(4)41)34(50-29)49-25-9-12-35(5)24(16-25)7-8-28-27(35)10-13-36(6)26(11-14-37(28,36)43)23-15-30(42)45-17-23/h15,24-29,31-34,43H,7-14,16-18H2,1-6H3/t24-,25+,26-,27?,28?,29?,31-,32?,33?,34-,35+,36-,37+/m1/s1
InChIKey
JVPQSPMBCSUIQA-BHICCFOUSA-N
Compound name
[(3R,6R)-3,4,5-triacetyloxy-6-[[(3S,5R,10S,13R,14S,17R)-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]oxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.3408 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.34808 251.0
[M+Na]+ 727.33002 248.3
[M-H]- 703.33352 258.1
[M+NH4]+ 722.37462 256.6
[M+K]+ 743.30396 252.5
[M+H-H2O]+ 687.33806 247.9
[M+HCOO]- 749.33900 246.4
[M+CH3COO]- 763.35465 278.7
[M+Na-2H]- 725.31547 275.4
[M]+ 704.34025 266.1
[M]- 704.34135 266.1
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.