PubChemLite - Schembl2898780 (C25H26FN5O5)

Structural Information

Molecular Formula

SMILES

C1CN2C(=C(C(=O)N(C2=O)CC(C3=CC=NC=C3)N4CCOCC4)O)C(=O)N1CC5=CC=C(C=C5)F

InChI

InChI=1S/C25H26FN5O5/c26-19-3-1-17(2-4-19)15-29-9-10-30-21(23(29)33)22(32)24(34)31(25(30)35)16-20(18-5-7-27-8-6-18)28-11-13-36-14-12-28/h1-8,20,32H,9-16H2

InChIKey

VADIGATZRZHKGB-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-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]+	496.19908	223.1
[M+Na]+	518.18102	228.8
[M-H]-	494.18452	227.1
[M+NH4]+	513.22562	220.5
[M+K]+	534.15496	222.0
[M+H-H2O]+	478.18906	206.7
[M+HCOO]-	540.19000	227.8
[M+CH3COO]-	554.20565	226.8
[M+Na-2H]-	516.16647	220.9
[M]+	495.19125	218.9
[M]-	495.19235	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.19908

223.1

[M+Na]+

518.18102

228.8

[M-H]-

494.18452

227.1

[M+NH4]+

513.22562

220.5

[M+K]+

534.15496

222.0

[M+H-H2O]+

478.18906

206.7

[M+HCOO]-

540.19000

227.8

[M+CH3COO]-

554.20565

226.8

[M+Na-2H]-

516.16647

220.9

[M]+

495.19125

218.9

[M]-

495.19235

218.9

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

Schembl2898780

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe