PubChemLite - Brn 5669561 (C24H25N5O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)CN2CCN(C(=O)C2=O)CC3=CC=C(C=C3)NC4=NC=CC=N4)OC

InChI

InChI=1S/C24H25N5O4/c1-32-20-9-6-18(21(14-20)33-2)16-29-13-12-28(22(30)23(29)31)15-17-4-7-19(8-5-17)27-24-25-10-3-11-26-24/h3-11,14H,12-13,15-16H2,1-2H3,(H,25,26,27)

InChIKey

QSXYXIFKZIGXOC-UHFFFAOYSA-N

Compound name

1-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione

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]+	448.19792	211.1
[M+Na]+	470.17986	216.8
[M-H]-	446.18336	217.9
[M+NH4]+	465.22446	213.1
[M+K]+	486.15380	210.3
[M+H-H2O]+	430.18790	196.2
[M+HCOO]-	492.18884	226.2
[M+CH3COO]-	506.20449	234.9
[M+Na-2H]-	468.16531	212.1
[M]+	447.19009	211.2
[M]-	447.19119	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.19792

211.1

[M+Na]+

470.17986

216.8

[M-H]-

446.18336

217.9

[M+NH4]+

465.22446

213.1

[M+K]+

486.15380

210.3

[M+H-H2O]+

430.18790

196.2

[M+HCOO]-

492.18884

226.2

[M+CH3COO]-

506.20449

234.9

[M+Na-2H]-

468.16531

212.1

[M]+

447.19009

211.2

[M]-

447.19119

211.2

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

Brn 5669561

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe