PubChemLite - 2-pyridinecarboxylic acid, 4-[[6-(3,5-dimethylbenzoyl)-3,4-dihydro-5-(1-methylethyl)-2,4-dioxo-1(2h)-pyrimidinyl]methyl]-, methyl ester (C24H25N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H25N3O5/c1-13(2)19-20(21(28)17-9-14(3)8-15(4)10-17)27(24(31)26-22(19)29)12-16-6-7-25-18(11-16)23(30)32-5/h6-11,13H,12H2,1-5H3,(H,26,29,31)

InChIKey

STVUGTZACQFFLN-UHFFFAOYSA-N

Compound name

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

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]+	436.18668	203.4
[M+Na]+	458.16862	212.0
[M-H]-	434.17212	208.9
[M+NH4]+	453.21322	208.0
[M+K]+	474.14256	206.7
[M+H-H2O]+	418.17666	192.0
[M+HCOO]-	480.17760	218.4
[M+CH3COO]-	494.19325	231.9
[M+Na-2H]-	456.15407	200.3
[M]+	435.17885	207.9
[M]-	435.17995	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.18668

203.4

[M+Na]+

458.16862

212.0

[M-H]-

434.17212

208.9

[M+NH4]+

453.21322

208.0

[M+K]+

474.14256

206.7

[M+H-H2O]+

418.17666

192.0

[M+HCOO]-

480.17760

218.4

[M+CH3COO]-

494.19325

231.9

[M+Na-2H]-

456.15407

200.3

[M]+

435.17885

207.9

[M]-

435.17995

207.9

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

2-pyridinecarboxylic acid, 4-[[6-(3,5-dimethylbenzoyl)-3,4-dihydro-5-(1-methylethyl)-2,4-dioxo-1(2h)-pyrimidinyl]methyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe