PubChemLite - Chembl559395 (C21H22FN5O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC3=COC=N3)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C21H22FN5O4/c1-21(2)20-25-16(18(29)23-9-13-3-5-14(22)6-4-13)17(28)19(30)27(20)8-7-26(21)10-15-11-31-12-24-15/h3-6,11-12,28H,7-10H2,1-2H3,(H,23,29)

InChIKey

IDFBTAAZGBQVFK-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1,3-oxazol-4-ylmethyl)-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]+	428.17288	201.7
[M+Na]+	450.15482	210.7
[M-H]-	426.15832	206.2
[M+NH4]+	445.19942	208.4
[M+K]+	466.12876	205.6
[M+H-H2O]+	410.16286	189.6
[M+HCOO]-	472.16380	214.7
[M+CH3COO]-	486.17945	209.5
[M+Na-2H]-	448.14027	202.5
[M]+	427.16505	202.8
[M]-	427.16615	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.17288

201.7

[M+Na]+

450.15482

210.7

[M-H]-

426.15832

206.2

[M+NH4]+

445.19942

208.4

[M+K]+

466.12876

205.6

[M+H-H2O]+

410.16286

189.6

[M+HCOO]-

472.16380

214.7

[M+CH3COO]-

486.17945

209.5

[M+Na-2H]-

448.14027

202.5

[M]+

427.16505

202.8

[M]-

427.16615

202.8

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

Chembl559395

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe