CID 443928

Paramethasone acetate

Structural Information

Molecular Formula
C24H31FO6
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)F
InChI
InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1
InChIKey
HYRKAAMZBDSJFJ-LFDBJOOHSA-N
Compound name
[2-[(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

21
References

8348
Patents

434.21048 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.21776 200.3
[M+Na]+ 457.19970 207.2
[M-H]- 433.20320 201.3
[M+NH4]+ 452.24430 219.5
[M+K]+ 473.17364 202.6
[M+H-H2O]+ 417.20774 195.4
[M+HCOO]- 479.20868 205.7
[M+CH3COO]- 493.22433 228.6
[M+Na-2H]- 455.18515 198.2
[M]+ 434.20993 198.5
[M]- 434.21103 198.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.