PubChemLite - Chembl563502 (C24H25FN4O3)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC3=CC=CC=C3)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C24H25FN4O3/c1-24(2)23-27-19(21(31)26-14-16-8-10-18(25)11-9-16)20(30)22(32)29(23)13-12-28(24)15-17-6-4-3-5-7-17/h3-11,30H,12-15H2,1-2H3,(H,26,31)

InChIKey

HSIRJJUCSDDUHB-UHFFFAOYSA-N

Compound name

8-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

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]+	437.19835	207.7
[M+Na]+	459.18029	215.5
[M-H]-	435.18379	211.7
[M+NH4]+	454.22489	214.7
[M+K]+	475.15423	208.3
[M+H-H2O]+	419.18833	194.5
[M+HCOO]-	481.18927	220.7
[M+CH3COO]-	495.20492	214.6
[M+Na-2H]-	457.16574	209.3
[M]+	436.19052	206.1
[M]-	436.19162	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.19835

207.7

[M+Na]+

459.18029

215.5

[M-H]-

435.18379

211.7

[M+NH4]+

454.22489

214.7

[M+K]+

475.15423

208.3

[M+H-H2O]+

419.18833

194.5

[M+HCOO]-

481.18927

220.7

[M+CH3COO]-

495.20492

214.6

[M+Na-2H]-

457.16574

209.3

[M]+

436.19052

206.1

[M]-

436.19162

206.1

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

Chembl563502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe