CID 68926

Trimegestone

Structural Information

Molecular Formula
C22H30O3
SMILES
C[C@@H](C(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C)O
InChI
InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1
InChIKey
JUNDJWOLDSCTFK-MTZCLOFQSA-N
Compound name
(8S,13S,14S,17S)-17-[(2S)-2-hydroxypropanoyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

75
References

3040
Patents

342.21948 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.22676 185.0
[M+Na]+ 365.20870 193.4
[M+NH4]+ 360.25330 196.3
[M+K]+ 381.18264 185.1
[M-H]- 341.21220 186.5
[M+Na-2H]- 363.19415 186.6
[M]+ 342.21893 186.7
[M]- 342.22003 186.7
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