CID 257630

Hydroxydione

Structural Information

Molecular Formula
C21H32O3
SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C
InChI
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1
InChIKey
USPYDUPOCUYHQL-VEVMSBRDSA-N
Compound name
(5R,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-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
2
Annotation Hits

300
References

635
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 183.8
[M+Na]+ 355.22436 187.1
[M-H]- 331.22786 186.0
[M+NH4]+ 350.26896 205.2
[M+K]+ 371.19830 181.6
[M+H-H2O]+ 315.23240 177.9
[M+HCOO]- 377.23334 190.4
[M+CH3COO]- 391.24899 210.2
[M+Na-2H]- 353.20981 181.7
[M]+ 332.23459 175.6
[M]- 332.23569 175.6
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.