CID 71727383

Merigolix

Structural Information

Molecular Formula
C36H35F7N4O6
SMILES
C1CN(CCC12C3=C(CO2)N(C(=O)N(C3=O)C[C@@H](C4=CC=CC=C4)NCCCC(=O)O)CC5=C(C=CC=C5F)C(F)(F)F)CC6=CC=C(O6)C(F)(F)F
InChI
InChI=1S/C36H35F7N4O6/c37-26-9-4-8-25(35(38,39)40)24(26)19-46-28-21-52-34(13-16-45(17-14-34)18-23-11-12-29(53-23)36(41,42)43)31(28)32(50)47(33(46)51)20-27(22-6-2-1-3-7-22)44-15-5-10-30(48)49/h1-4,6-9,11-12,27,44H,5,10,13-21H2,(H,48,49)/t27-/m0/s1
InChIKey
LJPSGSMPGVITHK-MHZLTWQESA-N
Compound name
4-[[(1R)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[7H-furo[3,4-d]pyrimidine-5,4'-piperidine]-3-yl]-1-phenylethyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

752.2445 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.25178 271.7
[M+Na]+ 775.23372 276.5
[M-H]- 751.23722 275.1
[M+NH4]+ 770.27832 266.4
[M+K]+ 791.20766 271.4
[M+H-H2O]+ 735.24176 255.8
[M+HCOO]- 797.24270 270.1
[M+CH3COO]- 811.25835 283.1
[M+Na-2H]- 773.21917 263.9
[M]+ 752.24395 266.8
[M]- 752.24505 266.8
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

patents stripe