CID 247839

Medrysone

Structural Information

Molecular Formula
C22H32O3
SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C
InChI
InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1
InChIKey
GZENKSODFLBBHQ-ILSZZQPISA-N
Compound name
(6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

42
References

19299
Patents

344.23514 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.24242 185.4
[M+Na]+ 367.22436 194.0
[M+NH4]+ 362.26896 196.8
[M+K]+ 383.19830 185.5
[M-H]- 343.22786 187.1
[M+Na-2H]- 365.20981 186.1
[M]+ 344.23459 187.2
[M]- 344.23569 187.2
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