CID 68952

Oxabolone cipionate

Structural Information

Molecular Formula
C26H38O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C(C(=O)CC[C@H]35)O
InChI
InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3/t17-,18-,19-,21+,23+,26+/m1/s1
InChIKey
KHKDIUPVDIEHAH-KXLSUQFWSA-N
Compound name
[(8R,9S,10R,13S,14S,17S)-4-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

81
Patents

414.277 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.28428 204.6
[M+Na]+ 437.26622 210.5
[M+NH4]+ 432.31082 214.1
[M+K]+ 453.24016 205.5
[M-H]- 413.26972 207.1
[M+Na-2H]- 435.25167 203.0
[M]+ 414.27645 205.8
[M]- 414.27755 205.8
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