CID 59448236

Gsk2256294a

Structural Information

Molecular Formula
C21H24F3N7O
SMILES
CC1=NC(=NC(=N1)N[C@H]2CCC[C@H](C2)C(=O)NCC3=C(C=C(C=C3)C#N)C(F)(F)F)NC
InChI
InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1
InChIKey
LQHDJQIMETZMPH-ZBFHGGJFSA-N
Compound name
(1R,3S)-N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

132
Patents

447.19943 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.20671 203.3
[M+Na]+ 470.18865 210.5
[M+NH4]+ 465.23325 202.5
[M+K]+ 486.16259 202.0
[M-H]- 446.19215 195.6
[M+Na-2H]- 468.17410 204.2
[M]+ 447.19888 200.9
[M]- 447.19998 200.9
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