CID 104845

Alphaxalone

Structural Information

Molecular Formula
C21H32O3
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey
DUHUCHOQIDJXAT-OLVMNOGESA-N
Compound name
(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-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
6
Annotation Hits

630
References

3613
Patents

332.23514 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.24242 183.4
[M+Na]+ 355.22436 190.9
[M+NH4]+ 350.26896 194.9
[M+K]+ 371.19830 182.5
[M-H]- 331.22786 184.8
[M+Na-2H]- 353.20981 183.6
[M]+ 332.23459 184.9
[M]- 332.23569 184.9
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