PubChemLite - Schembl5013855 (C22H25FN4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4CCCCC4=O)C

InChI

InChI=1S/C22H25FN4O5/c1-22(2)21-25-17(18(29)20(31)27(21)9-10-32-22)19(30)24-12-13-6-7-14(23)11-15(13)26-8-4-3-5-16(26)28/h6-7,11,29H,3-5,8-10,12H2,1-2H3,(H,24,30)

InChIKey

MWXPELHYKUPTBS-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(2-oxopiperidin-1-yl)phenyl]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]+	445.18818	208.0
[M+Na]+	467.17012	214.7
[M-H]-	443.17362	212.3
[M+NH4]+	462.21472	213.2
[M+K]+	483.14406	210.5
[M+H-H2O]+	427.17816	195.3
[M+HCOO]-	489.17910	217.0
[M+CH3COO]-	503.19475	232.9
[M+Na-2H]-	465.15557	207.7
[M]+	444.18035	204.9
[M]-	444.18145	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.18818

208.0

[M+Na]+

467.17012

214.7

[M-H]-

443.17362

212.3

[M+NH4]+

462.21472

213.2

[M+K]+

483.14406

210.5

[M+H-H2O]+

427.17816

195.3

[M+HCOO]-

489.17910

217.0

[M+CH3COO]-

503.19475

232.9

[M+Na-2H]-

465.15557

207.7

[M]+

444.18035

204.9

[M]-

444.18145

204.9

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

Schembl5013855

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe