PubChemLite - Schembl2898180 (C25H30FN5O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O)C(=O)CN5CCOCC5

InChI

InChI=1S/C25H30FN5O6/c26-18-3-1-17(2-4-18)15-29-9-10-30-21(23(29)34)22(33)24(35)31(25(30)36)19-5-7-28(8-6-19)20(32)16-27-11-13-37-14-12-27/h1-4,19,33H,5-16H2

InChIKey

QLDGKQQVEUCQFE-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-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]+	516.22528	228.5
[M+Na]+	538.20722	232.3
[M-H]-	514.21072	231.7
[M+NH4]+	533.25182	225.1
[M+K]+	554.18116	226.5
[M+H-H2O]+	498.21526	212.4
[M+HCOO]-	560.21620	229.4
[M+CH3COO]-	574.23185	230.9
[M+Na-2H]-	536.19267	222.9
[M]+	515.21745	221.5
[M]-	515.21855	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.22528

228.5

[M+Na]+

538.20722

232.3

[M-H]-

514.21072

231.7

[M+NH4]+

533.25182

225.1

[M+K]+

554.18116

226.5

[M+H-H2O]+

498.21526

212.4

[M+HCOO]-

560.21620

229.4

[M+CH3COO]-

574.23185

230.9

[M+Na-2H]-

536.19267

222.9

[M]+

515.21745

221.5

[M]-

515.21855

221.5

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

Schembl2898180

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe