PubChemLite - Schembl2208031 (C20H24FN5O4)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C1CN(C)C

InChI

InChI=1S/C20H24FN5O4/c1-12(27)25-8-9-26-18(15(25)11-24(2)3)23-16(17(28)20(26)30)19(29)22-10-13-4-6-14(21)7-5-13/h4-7,15,28H,8-11H2,1-3H3,(H,22,29)

InChIKey

CJWLUXDMTLEKFN-UHFFFAOYSA-N

Compound name

8-acetyl-9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-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]+	418.18852	199.3
[M+Na]+	440.17046	205.7
[M-H]-	416.17396	201.7
[M+NH4]+	435.21506	205.9
[M+K]+	456.14440	201.8
[M+H-H2O]+	400.17850	187.7
[M+HCOO]-	462.17944	213.5
[M+CH3COO]-	476.19509	234.6
[M+Na-2H]-	438.15591	198.8
[M]+	417.18069	199.5
[M]-	417.18179	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.18852

199.3

[M+Na]+

440.17046

205.7

[M-H]-

416.17396

201.7

[M+NH4]+

435.21506

205.9

[M+K]+

456.14440

201.8

[M+H-H2O]+

400.17850

187.7

[M+HCOO]-

462.17944

213.5

[M+CH3COO]-

476.19509

234.6

[M+Na-2H]-

438.15591

198.8

[M]+

417.18069

199.5

[M]-

417.18179

199.5

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

Schembl2208031

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe