PubChemLite - Chembl561467 (C22H23FN6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H23FN6O3/c1-22(2)21-27-17(19(31)26-11-14-3-5-15(23)6-4-14)18(30)20(32)29(21)10-9-28(22)13-16-12-24-7-8-25-16/h3-8,12,30H,9-11,13H2,1-2H3,(H,26,31)

InChIKey

MEVBQALABMFNRZ-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(pyrazin-2-ylmethyl)-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]+	439.18886	208.5
[M+Na]+	461.17080	217.1
[M-H]-	437.17430	210.3
[M+NH4]+	456.21540	212.6
[M+K]+	477.14474	209.5
[M+H-H2O]+	421.17884	194.4
[M+HCOO]-	483.17978	219.4
[M+CH3COO]-	497.19543	214.6
[M+Na-2H]-	459.15625	211.4
[M]+	438.18103	207.3
[M]-	438.18213	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.18886

208.5

[M+Na]+

461.17080

217.1

[M-H]-

437.17430

210.3

[M+NH4]+

456.21540

212.6

[M+K]+

477.14474

209.5

[M+H-H2O]+

421.17884

194.4

[M+HCOO]-

483.17978

219.4

[M+CH3COO]-

497.19543

214.6

[M+Na-2H]-

459.15625

211.4

[M]+

438.18103

207.3

[M]-

438.18213

207.3

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

Chembl561467

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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