CID 26133

Hydrocortisone butyrate

Structural Information

Molecular Formula
C25H36O6
SMILES
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO
InChI
InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1
InChIKey
BMCQMVFGOVHVNG-TUFAYURCSA-N
Compound name
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

158
References

20154
Patents

432.2512 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.25848 204.2
[M+Na]+ 455.24042 209.3
[M+NH4]+ 450.28502 213.8
[M+K]+ 471.21436 201.1
[M-H]- 431.24392 203.0
[M+Na-2H]- 453.22587 204.0
[M]+ 432.25065 204.5
[M]- 432.25175 204.5
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