CID 171117843

16alpha-hydroxy-5beta-pregnan-3,20-dione

Structural Information

Molecular Formula
C21H32O3
SMILES
CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C)O
InChI
InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15-,16+,17+,18-,19+,20+,21+/m1/s1
InChIKey
LNEQZQKOSDQBNG-DWYLCOOCSA-N
Compound name
(5R,8R,9S,10S,13S,14S,16R,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.23514 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.24242 182.8
[M+Na]+ 355.22436 187.1
[M-H]- 331.22786 185.4
[M+NH4]+ 350.26896 204.6
[M+K]+ 371.19830 181.6
[M+H-H2O]+ 315.23240 177.4
[M+HCOO]- 377.23334 189.5
[M+CH3COO]- 391.24899 211.5
[M+Na-2H]- 353.20981 180.3
[M]+ 332.23459 175.1
[M]- 332.23569 175.1
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.