CID 169432545

15a-acetoxy-gestodene

Structural Information

Molecular Formula
C23H30O4
SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](C[C@]2(C#C)O)OC(=O)C)CCC4=CC(=O)CC[C@H]34
InChI
InChI=1S/C23H30O4/c1-4-22-11-10-18-17-9-7-16(25)12-15(17)6-8-19(18)21(22)20(27-14(3)24)13-23(22,26)5-2/h2,12,17-21,26H,4,6-11,13H2,1,3H3/t17-,18+,19+,20-,21+,22-,23-/m0/s1
InChIKey
GZSAUEDPTSFXCG-GXYAOEHPSA-N
Compound name
[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.21442 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.22170 189.0
[M+Na]+ 393.20364 196.9
[M+NH4]+ 388.24824 195.5
[M+K]+ 409.17758 185.8
[M-H]- 369.20714 181.8
[M+Na-2H]- 391.18909 186.7
[M]+ 370.21387 187.3
[M]- 370.21497 187.3
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.