CID 53251506

Mk-8457

Structural Information

Molecular Formula
C24H25F3N4O3S
SMILES
CC1=CC(=CC(=C1)NC2=NC=CC(=N2)C(F)(F)F)C3=CN=C(S3)[C@]4(CC[C@@H](C(C4)(C)C)C(=O)O)O
InChI
InChI=1S/C24H25F3N4O3S/c1-13-8-14(10-15(9-13)30-21-28-7-5-18(31-21)24(25,26)27)17-11-29-20(35-17)23(34)6-4-16(19(32)33)22(2,3)12-23/h5,7-11,16,34H,4,6,12H2,1-3H3,(H,32,33)(H,28,30,31)/t16-,23-/m1/s1
InChIKey
LDDBKIFZPGDEND-WAIKUNEKSA-N
Compound name
(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

506.15994 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.16722 209.9
[M+Na]+ 529.14916 217.4
[M+NH4]+ 524.19376 214.6
[M+K]+ 545.12310 210.1
[M-H]- 505.15266 209.3
[M+Na-2H]- 527.13461 216.8
[M]+ 506.15939 211.0
[M]- 506.16049 211.0
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