PubChemLite - 1-(3-((4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoyl)amino)-5-(trifluoromethyl)phenyl)-1h-imidazole-4-carboxylic acid (C28H20F3N7O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C(=O)O)NC4=NC=CC(=N4)C5=CN=CC=C5

InChI

InChI=1S/C28H20F3N7O3/c1-16-4-5-17(9-23(16)37-27-33-8-6-22(36-27)18-3-2-7-32-13-18)25(39)35-20-10-19(28(29,30)31)11-21(12-20)38-14-24(26(40)41)34-15-38/h2-15H,1H3,(H,35,39)(H,40,41)(H,33,36,37)

InChIKey

UOTFILZVVPQYTQ-UHFFFAOYSA-N

Compound name

1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid

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]+	560.16524	227.7
[M+Na]+	582.14718	234.0
[M-H]-	558.15068	233.5
[M+NH4]+	577.19178	224.5
[M+K]+	598.12112	225.1
[M+H-H2O]+	542.15522	211.3
[M+HCOO]-	604.15616	239.0
[M+CH3COO]-	618.17181	231.8
[M+Na-2H]-	580.13263	228.0
[M]+	559.15741	224.2
[M]-	559.15851	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.16524

227.7

[M+Na]+

582.14718

234.0

[M-H]-

558.15068

233.5

[M+NH4]+

577.19178

224.5

[M+K]+

598.12112

225.1

[M+H-H2O]+

542.15522

211.3

[M+HCOO]-

604.15616

239.0

[M+CH3COO]-

618.17181

231.8

[M+Na-2H]-

580.13263

228.0

[M]+

559.15741

224.2

[M]-

559.15851

224.2

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

1-(3-((4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoyl)amino)-5-(trifluoromethyl)phenyl)-1h-imidazole-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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