CID 13809

Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-21-(phosphonooxy)-, potassium salt (1:2), (11.beta.,16.alpha.)-

Structural Information

Molecular Formula
C24H32FO9P
SMILES
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COP(=O)(O)O)CCC5=CC(=O)C=C[C@@]53C)F)O
InChI
InChI=1S/C24H32FO9P/c1-20(2)33-19-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15,25)17(27)11-22(16,4)24(19,34-20)18(28)12-32-35(29,30)31/h7-9,15-17,19,27H,5-6,10-12H2,1-4H3,(H2,29,30,31)/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChIKey
NXLTXRVPGUCAHF-JNQJZLCISA-N
Compound name
[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

183
Patents

514.1768 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.18408 211.2
[M+Na]+ 537.16602 218.4
[M-H]- 513.16952 211.8
[M+NH4]+ 532.21062 230.1
[M+K]+ 553.13996 217.4
[M+H-H2O]+ 497.17406 206.7
[M+HCOO]- 559.17500 216.6
[M+CH3COO]- 573.19065 237.7
[M+Na-2H]- 535.15147 214.8
[M]+ 514.17625 213.6
[M]- 514.17735 213.6
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

patents stripe