CID 5275636

[4-[[3-[(2r,3r)-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxy-butyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethyl-phenyl] 2-(methylamino)acetate

Structural Information

Molecular Formula
C35H34F2N5O3S
SMILES
CC1=CC(=CC(=C1OC(=O)CNC)C)C[N+]2=CN(C=C2)C[C@](C3=C(C=C(C=C3)F)F)([C@@H](C)C4=NC(=CS4)C5=CC=C(C=C5)C#N)O
InChI
InChI=1S/C35H34F2N5O3S/c1-22-13-26(14-23(2)33(22)45-32(43)17-39-4)18-41-11-12-42(21-41)20-35(44,29-10-9-28(36)15-30(29)37)24(3)34-40-31(19-46-34)27-7-5-25(16-38)6-8-27/h5-15,19,21,24,39,44H,17-18,20H2,1-4H3/q+1/t24-,35+/m0/s1
InChIKey
ROTACJSLXLIGLR-BHNGRWRESA-N
Compound name
[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.23505 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.24233 262.9
[M+Na]+ 665.22427 270.1
[M-H]- 641.22777 268.8
[M+NH4]+ 660.26887 261.4
[M+K]+ 681.19821 255.7
[M+H-H2O]+ 625.23231 245.6
[M+HCOO]- 687.23325 268.5
[M+CH3COO]- 701.24890 263.0
[M+Na-2H]- 663.20972 255.9
[M]+ 642.23450 260.1
[M]- 642.23560 260.1
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.