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 222.6
[M+Na]+ 543.29282 223.8
[M-H]- 519.29632 227.8
[M+NH4]+ 538.33742 234.9
[M+K]+ 559.26676 221.0
[M+H-H2O]+ 503.30086 217.5
[M+HCOO]- 565.30180 219.2
[M+CH3COO]- 579.31745 226.3
[M+Na-2H]- 541.27827 216.9
[M]+ 520.30305 215.2
[M]- 520.30415 215.2
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.