PubChemLite - [5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate (C22H25FN4O7)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)OC(=O)N4CCOCC4)C

InChI

InChI=1S/C22H25FN4O7/c1-22(2)20-25-16(17(28)19(30)27(20)7-10-33-22)18(29)24-12-13-3-4-14(23)11-15(13)34-21(31)26-5-8-32-9-6-26/h3-4,11,28H,5-10,12H2,1-2H3,(H,24,29)

InChIKey

CKYZFYPYRFTNSB-UHFFFAOYSA-N

Compound name

[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate

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]+	477.17800	213.2
[M+Na]+	499.15994	218.5
[M-H]-	475.16344	218.0
[M+NH4]+	494.20454	215.4
[M+K]+	515.13388	217.5
[M+H-H2O]+	459.16798	200.3
[M+HCOO]-	521.16892	220.6
[M+CH3COO]-	535.18457	236.6
[M+Na-2H]-	497.14539	213.5
[M]+	476.17017	212.5
[M]-	476.17127	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.17800

213.2

[M+Na]+

499.15994

218.5

[M-H]-

475.16344

218.0

[M+NH4]+

494.20454

215.4

[M+K]+

515.13388

217.5

[M+H-H2O]+

459.16798

200.3

[M+HCOO]-

521.16892

220.6

[M+CH3COO]-

535.18457

236.6

[M+Na-2H]-

497.14539

213.5

[M]+

476.17017

212.5

[M]-

476.17127

212.5

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

[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe