CID 53326324

Chembl1628106

Structural Information

Molecular Formula
C35H45F9O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCC[C@H](CCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C35H45F9O4/c1-31-18-16-26-25-13-12-24(45)20-23(25)19-22(29(26)27(31)14-15-28(31)46)10-7-5-3-2-4-6-9-21(30(47)48)11-8-17-32(36,37)33(38,39)34(40,41)35(42,43)44/h12-13,20-22,26-27,29,45H,2-11,14-19H2,1H3,(H,47,48)/t21-,22-,26-,27+,29-,31+/m1/s1
InChIKey
SXPDQFMOOOYJJG-IMTRHWJASA-N
Compound name
(2R)-10-[(7R,8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

700.31744 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.32472 271.6
[M+Na]+ 723.30666 272.6
[M-H]- 699.31016 260.1
[M+NH4]+ 718.35126 275.0
[M+K]+ 739.28060 264.6
[M+H-H2O]+ 683.31470 259.5
[M+HCOO]- 745.31564 260.0
[M+CH3COO]- 759.33129 274.5
[M+Na-2H]- 721.29211 264.3
[M]+ 700.31689 258.9
[M]- 700.31799 258.9
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

No patent data available for this compound.