PubChemLite - 5-[(3-chloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-dimethyl-isophthalamide (C24H22ClN5O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC(=CC(=C1)C(=O)N)N(CC2=CC(=CC=C2)Cl)C(=O)CC(=O)C3=NC=CC=N3

InChI

InChI=1S/C24H22ClN5O4/c1-29(2)24(34)17-10-16(22(26)33)11-19(12-17)30(14-15-5-3-6-18(25)9-15)21(32)13-20(31)23-27-7-4-8-28-23/h3-12H,13-14H2,1-2H3,(H2,26,33)

InChIKey

PRJPDPBPSZYFSN-UHFFFAOYSA-N

Compound name

5-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-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]+	480.14330	211.1
[M+Na]+	502.12524	214.9
[M-H]-	478.12874	220.2
[M+NH4]+	497.16984	215.8
[M+K]+	518.09918	212.0
[M+H-H2O]+	462.13328	199.6
[M+HCOO]-	524.13422	227.3
[M+CH3COO]-	538.14987	248.6
[M+Na-2H]-	500.11069	209.7
[M]+	479.13547	215.6
[M]-	479.13657	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.14330

211.1

[M+Na]+

502.12524

214.9

[M-H]-

478.12874

220.2

[M+NH4]+

497.16984

215.8

[M+K]+

518.09918

212.0

[M+H-H2O]+

462.13328

199.6

[M+HCOO]-

524.13422

227.3

[M+CH3COO]-

538.14987

248.6

[M+Na-2H]-

500.11069

209.7

[M]+

479.13547

215.6

[M]-

479.13657

215.6

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

5-[(3-chloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-dimethyl-isophthalamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe