PubChemLite - [4-[[6-(3,5-dimethylbenzoyl)-5-isopropyl-2,4-dioxo-pyrimidin-1-yl]methyl]-2-pyridyl]methyl acetate (C25H27N3O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC=C3)COC(=O)C)C(C)C)C

InChI

InChI=1S/C25H27N3O5/c1-14(2)21-22(23(30)19-9-15(3)8-16(4)10-19)28(25(32)27-24(21)31)12-18-6-7-26-20(11-18)13-33-17(5)29/h6-11,14H,12-13H2,1-5H3,(H,27,31,32)

InChIKey

VNNZIGIMMAZDHG-UHFFFAOYSA-N

Compound name

[4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]pyridin-2-yl]methyl acetate

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]+	450.20235	207.8
[M+Na]+	472.18429	215.9
[M-H]-	448.18779	213.1
[M+NH4]+	467.22889	211.8
[M+K]+	488.15823	210.4
[M+H-H2O]+	432.19233	196.2
[M+HCOO]-	494.19327	222.5
[M+CH3COO]-	508.20892	234.8
[M+Na-2H]-	470.16974	204.1
[M]+	449.19452	212.6
[M]-	449.19562	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.20235

207.8

[M+Na]+

472.18429

215.9

[M-H]-

448.18779

213.1

[M+NH4]+

467.22889

211.8

[M+K]+

488.15823

210.4

[M+H-H2O]+

432.19233

196.2

[M+HCOO]-

494.19327

222.5

[M+CH3COO]-

508.20892

234.8

[M+Na-2H]-

470.16974

204.1

[M]+

449.19452

212.6

[M]-

449.19562

212.6

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

[4-[[6-(3,5-dimethylbenzoyl)-5-isopropyl-2,4-dioxo-pyrimidin-1-yl]methyl]-2-pyridyl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe