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

13
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.