PubChemLite - 5-[(3,4-dichloro-2-fluoro-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n1,n1,n3-trimethyl-benzene-1,3-dicarboxamide (C26H24Cl2FN5O5)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC(=CC(=C1)N(CC2=C(C(=C(C=C2)Cl)Cl)F)C(=O)CC(=O)C3=NC=CC(=N3)OC)C(=O)N(C)C

InChI

InChI=1S/C26H24Cl2FN5O5/c1-30-25(37)15-9-16(26(38)33(2)3)11-17(10-15)34(13-14-5-6-18(27)22(28)23(14)29)21(36)12-19(35)24-31-8-7-20(32-24)39-4/h5-11H,12-13H2,1-4H3,(H,30,37)

InChIKey

UOSXKENYJJUFDI-UHFFFAOYSA-N

Compound name

5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide

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]+	576.12111	227.7
[M+Na]+	598.10305	233.6
[M-H]-	574.10655	236.1
[M+NH4]+	593.14765	230.4
[M+K]+	614.07699	230.4
[M+H-H2O]+	558.11109	216.3
[M+HCOO]-	620.11203	238.3
[M+CH3COO]-	634.12768	265.6
[M+Na-2H]-	596.08850	223.6
[M]+	575.11328	237.3
[M]-	575.11438	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.12111

227.7

[M+Na]+

598.10305

233.6

[M-H]-

574.10655

236.1

[M+NH4]+

593.14765

230.4

[M+K]+

614.07699

230.4

[M+H-H2O]+

558.11109

216.3

[M+HCOO]-

620.11203

238.3

[M+CH3COO]-

634.12768

265.6

[M+Na-2H]-

596.08850

223.6

[M]+

575.11328

237.3

[M]-

575.11438

237.3

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

5-[(3,4-dichloro-2-fluoro-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n1,n1,n3-trimethyl-benzene-1,3-dicarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe