PubChemLite - Schembl2206695 (C19H24FN5O6S)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)N(C)C1COCCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F

InChI

InChI=1S/C19H24FN5O6S/c1-23(2)32(29,30)24(3)14-11-31-9-8-25-17(14)22-15(16(26)19(25)28)18(27)21-10-12-4-6-13(20)7-5-12/h4-7,14,26H,8-11H2,1-3H3,(H,21,27)

InChIKey

WKADBIIKHAYMKQ-UHFFFAOYSA-N

Compound name

10-[dimethylsulfamoyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-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]+	470.15041	205.4
[M+Na]+	492.13235	209.1
[M-H]-	468.13585	212.0
[M+NH4]+	487.17695	210.0
[M+K]+	508.10629	214.8
[M+H-H2O]+	452.14039	194.5
[M+HCOO]-	514.14133	216.8
[M+CH3COO]-	528.15698	241.9
[M+Na-2H]-	490.11780	207.5
[M]+	469.14258	206.5
[M]-	469.14368	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.15041

205.4

[M+Na]+

492.13235

209.1

[M-H]-

468.13585

212.0

[M+NH4]+

487.17695

210.0

[M+K]+

508.10629

214.8

[M+H-H2O]+

452.14039

194.5

[M+HCOO]-

514.14133

216.8

[M+CH3COO]-

528.15698

241.9

[M+Na-2H]-

490.11780

207.5

[M]+

469.14258

206.5

[M]-

469.14368

206.5

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

Schembl2206695

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe