CID 66257

Fluperolone acetate

Structural Information

Molecular Formula
C24H31FO6
SMILES
C[C@@H](C(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O)OC(=O)C
InChI
InChI=1S/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,30H,5-6,8,10,12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
InChIKey
HHPZZKDXAFJLOH-QZIXMDIESA-N
Compound name
[(2S)-1-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8915
Patents

434.21048 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.21776 201.1
[M+Na]+ 457.19970 207.4
[M-H]- 433.20320 201.8
[M+NH4]+ 452.24430 221.7
[M+K]+ 473.17364 203.4
[M+H-H2O]+ 417.20774 196.4
[M+HCOO]- 479.20868 205.6
[M+CH3COO]- 493.22433 226.5
[M+Na-2H]- 455.18515 200.3
[M]+ 434.20993 198.7
[M]- 434.21103 198.7
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.