PubChemLite - Schembl2891980 (C24H19FN4O4)

Structural Information

Molecular Formula

SMILES

C1CN2C(=C(C(=O)N(C2=O)CC3=NC=CC4=CC=CC=C43)O)C(=O)N1CC5=CC=C(C=C5)F

InChI

InChI=1S/C24H19FN4O4/c25-17-7-5-15(6-8-17)13-27-11-12-28-20(22(27)31)21(30)23(32)29(24(28)33)14-19-18-4-2-1-3-16(18)9-10-26-19/h1-10,30H,11-14H2

InChIKey

MCYRFHAQSZJMDK-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(isoquinolin-1-ylmethyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

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]+	447.14632	211.9
[M+Na]+	469.12826	222.2
[M-H]-	445.13176	215.8
[M+NH4]+	464.17286	216.0
[M+K]+	485.10220	213.3
[M+H-H2O]+	429.13630	197.0
[M+HCOO]-	491.13724	222.6
[M+CH3COO]-	505.15289	218.5
[M+Na-2H]-	467.11371	213.6
[M]+	446.13849	211.4
[M]-	446.13959	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.14632

211.9

[M+Na]+

469.12826

222.2

[M-H]-

445.13176

215.8

[M+NH4]+

464.17286

216.0

[M+K]+

485.10220

213.3

[M+H-H2O]+

429.13630

197.0

[M+HCOO]-

491.13724

222.6

[M+CH3COO]-

505.15289

218.5

[M+Na-2H]-

467.11371

213.6

[M]+

446.13849

211.4

[M]-

446.13959

211.4

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

Schembl2891980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe