PubChemLite - 4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1h-imidazol-2-yl]-piperidine (C28H29F3N6)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=CC=C1)NC2=NC=CC(=N2)C3=C(N=C(N3C)C4CCNCC4)C5=CC(=CC=C5)C(F)(F)F

InChI

InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1

InChIKey

QICPQLFMWYQJGX-SFHVURJKSA-N

Compound name

4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	507.24785	222.4
[M+Na]+	529.22979	226.8
[M-H]-	505.23329	226.0
[M+NH4]+	524.27439	221.7
[M+K]+	545.20373	216.0
[M+H-H2O]+	489.23783	205.3
[M+HCOO]-	551.23877	228.8
[M+CH3COO]-	565.25442	225.7
[M+Na-2H]-	527.21524	219.2
[M]+	506.24002	213.0
[M]-	506.24112	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.24785

222.4

[M+Na]+

529.22979

226.8

[M-H]-

505.23329

226.0

[M+NH4]+

524.27439

221.7

[M+K]+

545.20373

216.0

[M+H-H2O]+

489.23783

205.3

[M+HCOO]-

551.23877

228.8

[M+CH3COO]-

565.25442

225.7

[M+Na-2H]-

527.21524

219.2

[M]+

506.24002

213.0

[M]-

506.24112

213.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1h-imidazol-2-yl]-piperidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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