CID 10902673

Pregn-4-en-3-one

Structural Information

Molecular Formula
C21H32O
SMILES
CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI
InChI=1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h13-14,17-19H,4-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1
InChIKey
AYGFEWYXKDFVIQ-NWSAAYAGSA-N
Compound name
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

336
Patents

300.24533 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.252606 177.2
[M+Na]+ 323.234548 182.3
[M-H]- 299.238054 181.4
[M+NH4]+ 318.279153 201.0
[M+K]+ 339.208488 176.0
[M+H-H2O]+ 283.242590 170.2
[M+HCOO]- 345.243531 187.5
[M+CH3COO]- 359.259181 186.4
[M+Na-2H]- 321.219996 176.8
[M]+ 300.24478142 170.4
[M]- 300.24587858 170.4
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