PubChemLite - Schembl2895481 (C26H28FN3O5)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)C(=C2C(=O)N(CC(N2C1=O)CCOCC3=CC=CC=C3)CC4=CC=C(C=C4)F)O

InChI

InChI=1S/C26H28FN3O5/c1-17(2)29-25(33)23(31)22-24(32)28(14-18-8-10-20(27)11-9-18)15-21(30(22)26(29)34)12-13-35-16-19-6-4-3-5-7-19/h3-11,17,21,31H,12-16H2,1-2H3

InChIKey

AATTUIQNQCTULX-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-phenylmethoxyethyl)-7-propan-2-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]+	482.20858	219.1
[M+Na]+	504.19052	226.9
[M-H]-	480.19402	223.1
[M+NH4]+	499.23512	222.5
[M+K]+	520.16446	220.1
[M+H-H2O]+	464.19856	205.4
[M+HCOO]-	526.19950	230.5
[M+CH3COO]-	540.21515	239.8
[M+Na-2H]-	502.17597	216.4
[M]+	481.20075	221.2
[M]-	481.20185	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.20858

219.1

[M+Na]+

504.19052

226.9

[M-H]-

480.19402

223.1

[M+NH4]+

499.23512

222.5

[M+K]+

520.16446

220.1

[M+H-H2O]+

464.19856

205.4

[M+HCOO]-

526.19950

230.5

[M+CH3COO]-

540.21515

239.8

[M+Na-2H]-

502.17597

216.4

[M]+

481.20075

221.2

[M]-

481.20185

221.2

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

Schembl2895481

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe