PubChemLite - Chembl559537 (C21H23FN6O3)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC3=CC=NN3)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C21H23FN6O3/c1-21(2)20-25-16(18(30)23-11-13-3-5-14(22)6-4-13)17(29)19(31)28(20)10-9-27(21)12-15-7-8-24-26-15/h3-8,29H,9-12H2,1-2H3,(H,23,30)(H,24,26)

InChIKey

DKHKLJBJHQLMDT-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-pyrazol-5-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]+	427.18886	202.3
[M+Na]+	449.17080	210.8
[M-H]-	425.17430	203.6
[M+NH4]+	444.21540	208.4
[M+K]+	465.14474	203.1
[M+H-H2O]+	409.17884	190.1
[M+HCOO]-	471.17978	213.3
[M+CH3COO]-	485.19543	208.8
[M+Na-2H]-	447.15625	202.4
[M]+	426.18103	200.2
[M]-	426.18213	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.18886

202.3

[M+Na]+

449.17080

210.8

[M-H]-

425.17430

203.6

[M+NH4]+

444.21540

208.4

[M+K]+

465.14474

203.1

[M+H-H2O]+

409.17884

190.1

[M+HCOO]-

471.17978

213.3

[M+CH3COO]-

485.19543

208.8

[M+Na-2H]-

447.15625

202.4

[M]+

426.18103

200.2

[M]-

426.18213

200.2

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

Chembl559537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe