PubChemLite - Schembl2899014 (C24H29FN4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(C(C1)N2CCOCC2)N3C(=O)C(=C4C(=O)N(CCN4C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C24H29FN4O5/c25-17-7-5-16(6-8-17)15-27-9-10-28-20(22(27)31)21(30)23(32)29(24(28)33)19-4-2-1-3-18(19)26-11-13-34-14-12-26/h5-8,18-19,30H,1-4,9-15H2

InChIKey

WPQBLKFVGGCLFV-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-morpholin-4-ylcyclohexyl)-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]+	473.21948	219.6
[M+Na]+	495.20142	224.2
[M-H]-	471.20492	224.1
[M+NH4]+	490.24602	219.5
[M+K]+	511.17536	218.0
[M+H-H2O]+	455.20946	203.9
[M+HCOO]-	517.21040	222.8
[M+CH3COO]-	531.22605	223.4
[M+Na-2H]-	493.18687	215.0
[M]+	472.21165	211.6
[M]-	472.21275	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.21948

219.6

[M+Na]+

495.20142

224.2

[M-H]-

471.20492

224.1

[M+NH4]+

490.24602

219.5

[M+K]+

511.17536

218.0

[M+H-H2O]+

455.20946

203.9

[M+HCOO]-

517.21040

222.8

[M+CH3COO]-

531.22605

223.4

[M+Na-2H]-

493.18687

215.0

[M]+

472.21165

211.6

[M]-

472.21275

211.6

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

Schembl2899014

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe