CID 9798416

Alfadolone

Structural Information

Molecular Formula
C21H32O4
SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O
InChI
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,19+,20-,21-/m0/s1
InChIKey
XWYBFXIUISNTQG-VKMGZQQJSA-N
Compound name
(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

61
References

843
Patents

348.23007 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 186.0
[M+Na]+ 371.21929 192.4
[M+NH4]+ 366.26389 196.5
[M+K]+ 387.19323 184.9
[M-H]- 347.22279 186.3
[M+Na-2H]- 369.20474 185.3
[M]+ 348.22952 186.9
[M]- 348.23062 186.9
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