PubChemLite - 4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-2-methoxy-benzamide (C23H20Cl2N4O5)

Structural Information

Molecular Formula

SMILES

COC1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=C(C=C3)C(=O)N)OC

InChI

InChI=1S/C23H20Cl2N4O5/c1-33-19-10-14(4-5-15(19)22(26)32)29(12-13-3-6-16(24)17(25)9-13)21(31)11-18(30)23-27-8-7-20(28-23)34-2/h3-10H,11-12H2,1-2H3,(H2,26,32)

InChIKey

PXMGAQQZFDHWNV-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-2-methoxybenzamide

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]+	503.08838	210.9
[M+Na]+	525.07032	217.7
[M-H]-	501.07382	218.6
[M+NH4]+	520.11492	215.7
[M+K]+	541.04426	213.5
[M+H-H2O]+	485.07836	200.4
[M+HCOO]-	547.07930	221.9
[M+CH3COO]-	561.09495	246.1
[M+Na-2H]-	523.05577	209.2
[M]+	502.08055	219.5
[M]-	502.08165	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.08838

210.9

[M+Na]+

525.07032

217.7

[M-H]-

501.07382

218.6

[M+NH4]+

520.11492

215.7

[M+K]+

541.04426

213.5

[M+H-H2O]+

485.07836

200.4

[M+HCOO]-

547.07930

221.9

[M+CH3COO]-

561.09495

246.1

[M+Na-2H]-

523.05577

209.2

[M]+

502.08055

219.5

[M]-

502.08165

219.5

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

4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-2-methoxy-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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