PubChemLite - Schembl2207864 (C21H26FN5O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26FN5O6S/c1-25-8-9-27-19(15(25)11-26(2)16(28)12-34(3,32)33)24-17(18(29)21(27)31)20(30)23-10-13-4-6-14(22)7-5-13/h4-7,15,29H,8-12H2,1-3H3,(H,23,30)

InChIKey

AOPUOCICVFALDB-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-9-[[methyl-(2-methylsulfonylacetyl)amino]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]+	496.16606	212.1
[M+Na]+	518.14800	217.5
[M-H]-	494.15150	214.1
[M+NH4]+	513.19260	215.6
[M+K]+	534.12194	213.7
[M+H-H2O]+	478.15604	201.7
[M+HCOO]-	540.15698	220.0
[M+CH3COO]-	554.17263	244.6
[M+Na-2H]-	516.13345	212.1
[M]+	495.15823	215.7
[M]-	495.15933	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.16606

212.1

[M+Na]+

518.14800

217.5

[M-H]-

494.15150

214.1

[M+NH4]+

513.19260

215.6

[M+K]+

534.12194

213.7

[M+H-H2O]+

478.15604

201.7

[M+HCOO]-

540.15698

220.0

[M+CH3COO]-

554.17263

244.6

[M+Na-2H]-

516.13345

212.1

[M]+

495.15823

215.7

[M]-

495.15933

215.7

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

Schembl2207864

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe