PubChemLite - 3-(2-chlorophenyl)-1-(2-{[(1s)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea (C23H26ClN5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(C)(C)O)NC1=NC=CC(=N1)N(C2=CC=C(C=C2)OC)C(=O)NC3=CC=CC=C3Cl

InChI

InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1

InChIKey

ZWYFTKPEHRQCCW-HNNXBMFYSA-N

Compound name

3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)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]+	456.17970	207.6
[M+Na]+	478.16164	211.6
[M-H]-	454.16514	214.6
[M+NH4]+	473.20624	212.9
[M+K]+	494.13558	207.3
[M+H-H2O]+	438.16968	196.7
[M+HCOO]-	500.17062	222.2
[M+CH3COO]-	514.18627	239.5
[M+Na-2H]-	476.14709	210.8
[M]+	455.17187	210.8
[M]-	455.17297	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.17970

207.6

[M+Na]+

478.16164

211.6

[M-H]-

454.16514

214.6

[M+NH4]+

473.20624

212.9

[M+K]+

494.13558

207.3

[M+H-H2O]+

438.16968

196.7

[M+HCOO]-

500.17062

222.2

[M+CH3COO]-

514.18627

239.5

[M+Na-2H]-

476.14709

210.8

[M]+

455.17187

210.8

[M]-

455.17297

210.8

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

3-(2-chlorophenyl)-1-(2-{[(1s)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe