CID 56841872

Fluperolone

Structural Information

Molecular Formula
C22H29FO5
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)O
InChI
InChI=1S/C22H29FO5/c1-12(24)18(27)21(28)9-7-15-16-5-4-13-10-14(25)6-8-19(13,2)22(16,23)17(26)11-20(15,21)3/h6,8,10,12,15-17,24,26,28H,4-5,7,9,11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKey
SLVCCRYLKTYUQP-DVTGEIKXSA-N
Compound name
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-[(2S)-2-hydroxypropanoyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1801
Patents

392.1999 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.20718 192.9
[M+Na]+ 415.18912 200.0
[M-H]- 391.19262 192.8
[M+NH4]+ 410.23372 214.8
[M+K]+ 431.16306 194.6
[M+H-H2O]+ 375.19716 188.3
[M+HCOO]- 437.19810 197.4
[M+CH3COO]- 451.21375 216.9
[M+Na-2H]- 413.17457 193.1
[M]+ 392.19935 188.0
[M]- 392.20045 188.0
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.