PubChemLite - Schembl2205971 (C20H27FN6O5S)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C1CN(C)S(=O)(=O)N(C)C

InChI

InChI=1S/C20H27FN6O5S/c1-24(2)33(31,32)26(4)12-15-18-23-16(17(28)20(30)27(18)10-9-25(15)3)19(29)22-11-13-5-7-14(21)8-6-13/h5-8,15,28H,9-12H2,1-4H3,(H,22,29)

InChIKey

UCYVHHIOACHHQY-UHFFFAOYSA-N

Compound name

9-[[dimethylsulfamoyl(methyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-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]+	483.18205	209.6
[M+Na]+	505.16399	215.0
[M-H]-	481.16749	213.0
[M+NH4]+	500.20859	214.1
[M+K]+	521.13793	211.9
[M+H-H2O]+	465.17203	198.8
[M+HCOO]-	527.17297	219.9
[M+CH3COO]-	541.18862	248.2
[M+Na-2H]-	503.14944	210.9
[M]+	482.17422	213.3
[M]-	482.17532	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.18205

209.6

[M+Na]+

505.16399

215.0

[M-H]-

481.16749

213.0

[M+NH4]+

500.20859

214.1

[M+K]+

521.13793

211.9

[M+H-H2O]+

465.17203

198.8

[M+HCOO]-

527.17297

219.9

[M+CH3COO]-

541.18862

248.2

[M+Na-2H]-

503.14944

210.9

[M]+

482.17422

213.3

[M]-

482.17532

213.3

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

Schembl2205971

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe