PubChemLite - Schembl12778180 (C20H23FN4O6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)S(=O)(=O)N4CCC4)C

InChI

InChI=1S/C20H23FN4O6S/c1-20(2)19-23-15(16(26)18(28)25(19)8-9-31-20)17(27)22-11-12-4-5-13(21)10-14(12)32(29,30)24-6-3-7-24/h4-5,10,26H,3,6-9,11H2,1-2H3,(H,22,27)

InChIKey

SIAVYROSGFZHDC-UHFFFAOYSA-N

Compound name

N-[[2-(azetidin-1-ylsulfonyl)-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-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]+	467.13951	206.4
[M+Na]+	489.12145	211.0
[M-H]-	465.12495	209.7
[M+NH4]+	484.16605	204.6
[M+K]+	505.09539	211.3
[M+H-H2O]+	449.12949	189.7
[M+HCOO]-	511.13043	211.0
[M+CH3COO]-	525.14608	234.0
[M+Na-2H]-	487.10690	207.5
[M]+	466.13168	216.4
[M]-	466.13278	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.13951

206.4

[M+Na]+

489.12145

211.0

[M-H]-

465.12495

209.7

[M+NH4]+

484.16605

204.6

[M+K]+

505.09539

211.3

[M+H-H2O]+

449.12949

189.7

[M+HCOO]-

511.13043

211.0

[M+CH3COO]-

525.14608

234.0

[M+Na-2H]-

487.10690

207.5

[M]+

466.13168

216.4

[M]-

466.13278

216.4

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

Schembl12778180

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe