PubChemLite - 3-acetamido-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide (C26H25Cl2N5O5)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=CC(=C1)C(=O)N(C)C)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC(=N3)OC

InChI

InChI=1S/C26H25Cl2N5O5/c1-15(34)30-18-10-17(26(37)32(2)3)11-19(12-18)33(14-16-5-6-20(27)21(28)9-16)24(36)13-22(35)25-29-8-7-23(31-25)38-4/h5-12H,13-14H2,1-4H3,(H,30,34)

InChIKey

BQTVFXCMJSKBSY-UHFFFAOYSA-N

Compound name

3-acetamido-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

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]+	558.13058	225.2
[M+Na]+	580.11252	230.1
[M-H]-	556.11602	234.5
[M+NH4]+	575.15712	228.3
[M+K]+	596.08646	227.3
[M+H-H2O]+	540.12056	214.4
[M+HCOO]-	602.12150	236.7
[M+CH3COO]-	616.13715	261.9
[M+Na-2H]-	578.09797	222.3
[M]+	557.12275	235.2
[M]-	557.12385	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.13058

225.2

[M+Na]+

580.11252

230.1

[M-H]-

556.11602

234.5

[M+NH4]+

575.15712

228.3

[M+K]+

596.08646

227.3

[M+H-H2O]+

540.12056

214.4

[M+HCOO]-

602.12150

236.7

[M+CH3COO]-

616.13715

261.9

[M+Na-2H]-

578.09797

222.3

[M]+

557.12275

235.2

[M]-

557.12385

235.2

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

3-acetamido-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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