PubChemLite - Schembl2892093 (C24H30FN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1CCC(CC1)N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O

InChI

InChI=1S/C24H30FN3O4/c1-24(2,3)16-6-10-18(11-7-16)28-22(31)20(29)19-21(30)26(12-13-27(19)23(28)32)14-15-4-8-17(25)9-5-15/h4-5,8-9,16,18,29H,6-7,10-14H2,1-3H3

InChIKey

XMNMTUUMPNKUSQ-UHFFFAOYSA-N

Compound name

7-(4-tert-butylcyclohexyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-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]+	444.22933	212.7
[M+Na]+	466.21127	219.7
[M-H]-	442.21477	216.1
[M+NH4]+	461.25587	218.0
[M+K]+	482.18521	213.0
[M+H-H2O]+	426.21931	200.3
[M+HCOO]-	488.22025	219.8
[M+CH3COO]-	502.23590	232.1
[M+Na-2H]-	464.19672	210.1
[M]+	443.22150	208.7
[M]-	443.22260	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.22933

212.7

[M+Na]+

466.21127

219.7

[M-H]-

442.21477

216.1

[M+NH4]+

461.25587

218.0

[M+K]+

482.18521

213.0

[M+H-H2O]+

426.21931

200.3

[M+HCOO]-

488.22025

219.8

[M+CH3COO]-

502.23590

232.1

[M+Na-2H]-

464.19672

210.1

[M]+

443.22150

208.7

[M]-

443.22260

208.7

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

Schembl2892093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe