CID 20055315

Edogestrone

Structural Information

Molecular Formula
C26H38O5
SMILES
CC1=C2CC3(CC[C@@]2([C@H]4CC[C@]5([C@H]([C@@H]4C1)CC[C@@]5(C(=O)C)OC(=O)C)C)C)OCCO3
InChI
InChI=1S/C26H38O5/c1-16-14-19-20(23(4)10-11-25(15-22(16)23)29-12-13-30-25)6-8-24(5)21(19)7-9-26(24,17(2)27)31-18(3)28/h19-21H,6-15H2,1-5H3/t19-,20+,21+,23-,24+,26+/m1/s1
InChIKey
UOYMGHSCINLOBK-ZKKYLISVSA-N
Compound name
[(8'R,9'S,10'R,13'S,14'S,17'R)-17'-acetyl-6',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

430.2719 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.279176 204.3
[M+Na]+ 453.261118 209.0
[M-H]- 429.264624 211.2
[M+NH4]+ 448.305723 225.3
[M+K]+ 469.235058 206.6
[M+H-H2O]+ 413.269160 199.0
[M+HCOO]- 475.270101 208.7
[M+CH3COO]- 489.285751 211.9
[M+Na-2H]- 451.246566 202.1
[M]+ 430.27135142 201.7
[M]- 430.27244858 201.7
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.