CID 124123797

Cedirogant

Structural Information

Molecular Formula
C24H20Cl3F3N2O3
SMILES
C1CN(CCC1CC(=O)O)C(=O)C2=C(C(=C(C=C2)Cl)CN3C=CC4=CC(=CC(=C43)Cl)C(F)(F)F)Cl
InChI
InChI=1S/C24H20Cl3F3N2O3/c25-18-2-1-16(23(35)31-6-3-13(4-7-31)9-20(33)34)21(27)17(18)12-32-8-5-14-10-15(24(28,29)30)11-19(26)22(14)32/h1-2,5,8,10-11,13H,3-4,6-7,9,12H2,(H,33,34)
InChIKey
MNEOHCYSHVKLIC-UHFFFAOYSA-N
Compound name
2-[1-[2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

89
Patents

546.04913 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.05641 214.5
[M+Na]+ 569.03835 225.1
[M+NH4]+ 564.08295 217.9
[M+K]+ 585.01229 220.0
[M-H]- 545.04185 213.0
[M+Na-2H]- 567.02380 216.9
[M]+ 546.04858 216.0
[M]- 546.04968 216.0
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

patents stripe