CID 17829

3-acetyl-12-dehydrodigoxigenin

Structural Information

Molecular Formula
C25H34O6
SMILES
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC(=O)[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C
InChI
InChI=1S/C25H34O6/c1-14(26)31-17-6-8-23(2)16(11-17)4-5-19-20(23)12-21(27)24(3)18(7-9-25(19,24)29)15-10-22(28)30-13-15/h10,16-20,29H,4-9,11-13H2,1-3H3/t16-,17+,18-,19?,20?,23+,24+,25+/m1/s1
InChIKey
SZLQWLYPPPPWKF-GEVRZZSESA-N
Compound name
[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-12-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.23553 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.24281 202.2
[M+Na]+ 453.22475 207.0
[M-H]- 429.22825 208.7
[M+NH4]+ 448.26935 221.9
[M+K]+ 469.19869 203.1
[M+H-H2O]+ 413.23279 197.4
[M+HCOO]- 475.23373 207.9
[M+CH3COO]- 489.24938 226.4
[M+Na-2H]- 451.21020 198.8
[M]+ 430.23498 198.3
[M]- 430.23608 198.3
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.