PubChemLite - Chembl558641 (C19H22FN5O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC(=O)N)O)C(=O)NCC3=CC=C(C=C3)F)C

InChI

InChI=1S/C19H22FN5O4/c1-19(2)18-23-14(16(28)22-9-11-3-5-12(20)6-4-11)15(27)17(29)25(18)8-7-24(19)10-13(21)26/h3-6,27H,7-10H2,1-2H3,(H2,21,26)(H,22,28)

InChIKey

BKXKYZADTBYFKB-UHFFFAOYSA-N

Compound name

8-(2-amino-2-oxoethyl)-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]+	404.17288	194.8
[M+Na]+	426.15482	202.7
[M-H]-	402.15832	195.9
[M+NH4]+	421.19942	203.2
[M+K]+	442.12876	197.8
[M+H-H2O]+	386.16286	184.4
[M+HCOO]-	448.16380	208.4
[M+CH3COO]-	462.17945	228.3
[M+Na-2H]-	424.14027	195.8
[M]+	403.16505	193.1
[M]-	403.16615	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.17288

194.8

[M+Na]+

426.15482

202.7

[M-H]-

402.15832

195.9

[M+NH4]+

421.19942

203.2

[M+K]+

442.12876

197.8

[M+H-H2O]+

386.16286

184.4

[M+HCOO]-

448.16380

208.4

[M+CH3COO]-

462.17945

228.3

[M+Na-2H]-

424.14027

195.8

[M]+

403.16505

193.1

[M]-

403.16615

193.1

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

Chembl558641

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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