PubChemLite - Schembl5011960 (C21H27FN4O6S)

Structural Information

Molecular Formula

SMILES

CCC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)S(=O)(=O)N(C)C)CC

InChI

InChI=1S/C21H27FN4O6S/c1-5-21(6-2)20-24-16(17(27)19(29)26(20)9-10-32-21)18(28)23-12-13-7-8-14(22)11-15(13)33(30,31)25(3)4/h7-8,11,27H,5-6,9-10,12H2,1-4H3,(H,23,28)

InChIKey

STAJYGBIAZYIRP-UHFFFAOYSA-N

Compound name

N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-9,9-diethyl-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-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]+	483.17082	209.5
[M+Na]+	505.15276	216.2
[M-H]-	481.15626	213.5
[M+NH4]+	500.19736	215.8
[M+K]+	521.12670	214.0
[M+H-H2O]+	465.16080	199.9
[M+HCOO]-	527.16174	218.7
[M+CH3COO]-	541.17739	242.2
[M+Na-2H]-	503.13821	212.3
[M]+	482.16299	215.1
[M]-	482.16409	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.17082

209.5

[M+Na]+

505.15276

216.2

[M-H]-

481.15626

213.5

[M+NH4]+

500.19736

215.8

[M+K]+

521.12670

214.0

[M+H-H2O]+

465.16080

199.9

[M+HCOO]-

527.16174

218.7

[M+CH3COO]-

541.17739

242.2

[M+Na-2H]-

503.13821

212.3

[M]+

482.16299

215.1

[M]-

482.16409

215.1

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

Schembl5011960

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe