CID 160654

17-hydroxymethylethisterone

Structural Information

Molecular Formula
C22H30O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C#C)O)CCC4=CC(=O)[C@@H](C[C@]34C)CO
InChI
InChI=1S/C22H30O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,14,16-18,23,25H,5-10,12-13H2,2-3H3/t14-,16+,17-,18-,20-,21-,22?/m0/s1
InChIKey
JGJFMZZHCOKXHX-RIONBYPISA-N
Compound name
(2S,8R,9S,10R,13S,14S)-17-ethynyl-17-hydroxy-2-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

342.21948 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.22676 180.8
[M+Na]+ 365.20870 189.2
[M+NH4]+ 360.25330 189.3
[M+K]+ 381.18264 176.2
[M-H]- 341.21220 174.1
[M+Na-2H]- 363.19415 180.5
[M]+ 342.21893 179.6
[M]- 342.22003 179.6
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