CID 10916723

3-acetyldigitoxigenin

Structural Information

Molecular Formula
C25H36O5
SMILES
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C
InChI
InChI=1S/C25H36O5/c1-15(26)30-18-6-9-23(2)17(13-18)4-5-21-20(23)7-10-24(3)19(8-11-25(21,24)28)16-12-22(27)29-14-16/h12,17-21,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,20+,21-,23+,24-,25+/m1/s1
InChIKey
WJOGTCZNZPHODB-WQFRYHCKSA-N
Compound name
[(3S,5R,8R,9S,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] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

33
Patents

416.2563 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.26358 201.4
[M+Na]+ 439.24552 207.3
[M+NH4]+ 434.29012 213.0
[M+K]+ 455.21946 200.2
[M-H]- 415.24902 204.5
[M+Na-2H]- 437.23097 202.2
[M]+ 416.25575 203.2
[M]- 416.25685 203.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe