CID 5284612

Prednisolone valerate acetate

Structural Information

Molecular Formula
C28H38O7
SMILES
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)COC(=O)C
InChI
InChI=1S/C28H38O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h10,12,14,20-22,25,31H,5-9,11,13,15-16H2,1-4H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1
InChIKey
DGYSDXLCLKPUBR-SLPNHVECSA-N
Compound name
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

1193
Patents

486.26175 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 215.7
[M+Na]+ 509.25097 220.8
[M+NH4]+ 504.29557 224.2
[M+K]+ 525.22491 212.8
[M-H]- 485.25447 214.1
[M+Na-2H]- 507.23642 215.6
[M]+ 486.26120 215.9
[M]- 486.26230 215.9
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