PubChemLite - 1-(6-(2-hydroxyethylamino)pyridin-3-yl)-3-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)urea (C21H27F3N6O2)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)C2=C(C=CC(=N2)C(F)(F)F)CNC(=O)NC3=CN=C(C=C3)NCCO

InChI

InChI=1S/C21H27F3N6O2/c1-14-6-9-30(10-7-14)19-15(2-4-17(29-19)21(22,23)24)12-27-20(32)28-16-3-5-18(26-13-16)25-8-11-31/h2-5,13-14,31H,6-12H2,1H3,(H,25,26)(H2,27,28,32)

InChIKey

YIEBGPCORZIWJQ-UHFFFAOYSA-N

Compound name

1-[6-(2-hydroxyethylamino)pyridin-3-yl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea

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]+	453.22203	206.6
[M+Na]+	475.20397	209.5
[M-H]-	451.20747	206.3
[M+NH4]+	470.24857	209.3
[M+K]+	491.17791	203.0
[M+H-H2O]+	435.21201	192.3
[M+HCOO]-	497.21295	217.9
[M+CH3COO]-	511.22860	236.6
[M+Na-2H]-	473.18942	207.7
[M]+	452.21420	198.2
[M]-	452.21530	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.22203

206.6

[M+Na]+

475.20397

209.5

[M-H]-

451.20747

206.3

[M+NH4]+

470.24857

209.3

[M+K]+

491.17791

203.0

[M+H-H2O]+

435.21201

192.3

[M+HCOO]-

497.21295

217.9

[M+CH3COO]-

511.22860

236.6

[M+Na-2H]-

473.18942

207.7

[M]+

452.21420

198.2

[M]-

452.21530

198.2

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

1-(6-(2-hydroxyethylamino)pyridin-3-yl)-3-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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