PubChemLite - Chembl550997 (C19H24FN5O5S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1S(=O)(=O)N(C)C)O)C(=O)NCC3=CC=C(C=C3)F)C

InChI

InChI=1S/C19H24FN5O5S/c1-19(2)18-22-14(16(27)21-11-12-5-7-13(20)8-6-12)15(26)17(28)24(18)9-10-25(19)31(29,30)23(3)4/h5-8,26H,9-11H2,1-4H3,(H,21,27)

InChIKey

YBWWORBMGASKAD-UHFFFAOYSA-N

Compound name

8-(dimethylsulfamoyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-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]+	454.15550	201.4
[M+Na]+	476.13744	209.1
[M-H]-	452.14094	203.8
[M+NH4]+	471.18204	209.0
[M+K]+	492.11138	205.3
[M+H-H2O]+	436.14548	192.0
[M+HCOO]-	498.14642	210.6
[M+CH3COO]-	512.16207	236.4
[M+Na-2H]-	474.12289	204.5
[M]+	453.14767	204.9
[M]-	453.14877	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.15550

201.4

[M+Na]+

476.13744

209.1

[M-H]-

452.14094

203.8

[M+NH4]+

471.18204

209.0

[M+K]+

492.11138

205.3

[M+H-H2O]+

436.14548

192.0

[M+HCOO]-

498.14642

210.6

[M+CH3COO]-

512.16207

236.4

[M+Na-2H]-

474.12289

204.5

[M]+

453.14767

204.9

[M]-

453.14877

204.9

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

Chembl550997

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe