PubChemLite - 5-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]-n1,n1,n3,n3-tetramethyl-benzene-1,3-dicarboxamide (C31H31N5O5)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC(=CC(=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC(=N4)OC)C(=O)N(C)C

InChI

InChI=1S/C31H31N5O5/c1-34(2)30(39)23-15-24(31(40)35(3)4)17-25(16-23)36(19-20-10-11-21-8-6-7-9-22(21)14-20)28(38)18-26(37)29-32-13-12-27(33-29)41-5/h6-17H,18-19H2,1-5H3

InChIKey

MPTAZTDFPWHJLL-UHFFFAOYSA-N

Compound name

5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-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]+	554.23982	232.9
[M+Na]+	576.22176	234.2
[M-H]-	552.22526	243.6
[M+NH4]+	571.26636	234.9
[M+K]+	592.19570	233.9
[M+H-H2O]+	536.22980	219.2
[M+HCOO]-	598.23074	251.3
[M+CH3COO]-	612.24639	269.1
[M+Na-2H]-	574.20721	231.6
[M]+	553.23199	239.1
[M]-	553.23309	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.23982

232.9

[M+Na]+

576.22176

234.2

[M-H]-

552.22526

243.6

[M+NH4]+

571.26636

234.9

[M+K]+

592.19570

233.9

[M+H-H2O]+

536.22980

219.2

[M+HCOO]-

598.23074

251.3

[M+CH3COO]-

612.24639

269.1

[M+Na-2H]-

574.20721

231.6

[M]+

553.23199

239.1

[M]-

553.23309

239.1

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

5-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]-n1,n1,n3,n3-tetramethyl-benzene-1,3-dicarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe