PubChemLite - Schembl2206835 (C21H23FN6O3)

Structural Information

Molecular Formula

SMILES

CC1C2=NC(=C(C(=O)N2CCN1CC3=CC=NN3C)O)C(=O)NCC4=CC=C(C=C4)F

InChI

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

InChIKey

YWMJFHAECPFOIA-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[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	204.7
[M+Na]+	449.17080	213.4
[M-H]-	425.17430	207.3
[M+NH4]+	444.21540	209.7
[M+K]+	465.14474	205.9
[M+H-H2O]+	409.17884	192.0
[M+HCOO]-	471.17978	216.9
[M+CH3COO]-	485.19543	211.6
[M+Na-2H]-	447.15625	203.0
[M]+	426.18103	204.3
[M]-	426.18213	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.18886

204.7

[M+Na]+

449.17080

213.4

[M-H]-

425.17430

207.3

[M+NH4]+

444.21540

209.7

[M+K]+

465.14474

205.9

[M+H-H2O]+

409.17884

192.0

[M+HCOO]-

471.17978

216.9

[M+CH3COO]-

485.19543

211.6

[M+Na-2H]-

447.15625

203.0

[M]+

426.18103

204.3

[M]-

426.18213

204.3

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

Schembl2206835

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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