CID 192705

Pregnan-20-one, 3-hydroxy-3-(trifluoromethyl)-, (3alpha,5alpha)-

Structural Information

Molecular Formula
C22H33F3O2
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@](C4)(C(F)(F)F)O)C)C
InChI
InChI=1S/C22H33F3O2/c1-13(26)16-6-7-17-15-5-4-14-12-21(27,22(23,24)25)11-10-19(14,2)18(15)8-9-20(16,17)3/h14-18,27H,4-12H2,1-3H3/t14-,15-,16+,17-,18-,19-,20+,21-/m0/s1
InChIKey
BLMOPJSSNJGYSZ-PECKBWEZSA-N
Compound name
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

35
Patents

386.24326 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.25054 197.2
[M+Na]+ 409.23248 202.1
[M-H]- 385.23598 195.7
[M+NH4]+ 404.27708 218.6
[M+K]+ 425.20642 195.7
[M+H-H2O]+ 369.24052 189.6
[M+HCOO]- 431.24146 198.5
[M+CH3COO]- 445.25711 219.1
[M+Na-2H]- 407.21793 195.0
[M]+ 386.24271 185.4
[M]- 386.24381 185.4
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