CID 3057235

Digitoxigenin-2-deoxy-beta-d-glucoside

Structural Information

Molecular Formula
C29H44O8
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C3(CC[C@@H]4C5=CC(=O)OC5)O)C)O[C@@H]6C[C@H]([C@@H]([C@H](O6)CO)O)O
InChI
InChI=1S/C29H44O8/c1-27-8-5-18(36-25-13-22(31)26(33)23(14-30)37-25)12-17(27)3-4-21-20(27)6-9-28(2)19(7-10-29(21,28)34)16-11-24(32)35-15-16/h11,17-23,25-26,30-31,33-34H,3-10,12-15H2,1-2H3/t17-,18+,19-,20+,21-,22-,23-,25+,26+,27+,28-,29?/m1/s1
InChIKey
AKLLRAXIPUOBRB-VBYGEOQISA-N
Compound name
3-[(3S,5R,8R,9S,10S,13R,17R)-3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-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
1
Annotation Hits

0
References

0
Patents

520.3036 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.31088 221.6
[M+Na]+ 543.29282 225.3
[M+NH4]+ 538.33742 230.8
[M+K]+ 559.26676 220.4
[M-H]- 519.29632 225.6
[M+Na-2H]- 541.27827 219.5
[M]+ 520.30305 223.1
[M]- 520.30415 223.1
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.