CID 22455

Diacetyldigoxigenin

Structural Information

Molecular Formula
C27H38O7
SMILES
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)C)C
InChI
InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21?,22?,23-,25+,26+,27+/m1/s1
InChIKey
PERJXZOIRVHGPJ-UDSAXXSYSA-N
Compound name
[(3S,5R,10S,12R,13S,14S,17R)-12-acetyloxy-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

0
References

48
Patents

474.26175 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.26903 211.6
[M+Na]+ 497.25097 216.1
[M+NH4]+ 492.29557 221.3
[M+K]+ 513.22491 210.7
[M-H]- 473.25447 213.2
[M+Na-2H]- 495.23642 210.9
[M]+ 474.26120 212.6
[M]- 474.26230 212.6
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

patents stripe