CID 463892

Chembl140706

Structural Information

Molecular Formula
C28H38F3N5O2
SMILES
C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=C(N=C4C)OC)C)C
InChI
InChI=1S/C28H38F3N5O2/c1-18-17-35(15-16-36(18)21(4)22-7-9-23(10-8-22)28(29,30)31)27(5)11-13-34(14-12-27)25(37)24-19(2)32-26(38-6)33-20(24)3/h7-10,18,21H,11-17H2,1-6H3/t18-,21-/m0/s1
InChIKey
BUZVRSCZMYHLGQ-RXVVDRJESA-N
Compound name
(2-methoxy-4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

533.2977 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.30498 236.2
[M+Na]+ 556.28692 240.4
[M-H]- 532.29042 237.0
[M+NH4]+ 551.33152 236.1
[M+K]+ 572.26086 233.5
[M+H-H2O]+ 516.29496 219.5
[M+HCOO]- 578.29590 236.3
[M+CH3COO]- 592.31155 250.5
[M+Na-2H]- 554.27237 229.0
[M]+ 533.29715 228.8
[M]- 533.29825 228.8
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.