PubChemLite - Schembl13917466 (C22H22N4O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CN=CC=C4)C

InChI

InChI=1S/C22H22N4O4/c1-22(2)21-25-17(18(27)20(29)26(21)10-11-30-22)19(28)24-13-15-6-3-4-8-16(15)14-7-5-9-23-12-14/h3-9,12,27H,10-11,13H2,1-2H3,(H,24,28)

InChIKey

VTQQWIGYVJNWMJ-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-4-oxo-N-[(2-pyridin-3-ylphenyl)methyl]-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]+	407.17138	199.4
[M+Na]+	429.15332	207.2
[M-H]-	405.15682	205.5
[M+NH4]+	424.19792	206.0
[M+K]+	445.12726	202.6
[M+H-H2O]+	389.16136	187.0
[M+HCOO]-	451.16230	213.4
[M+CH3COO]-	465.17795	207.3
[M+Na-2H]-	427.13877	203.8
[M]+	406.16355	199.8
[M]-	406.16465	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.17138

199.4

[M+Na]+

429.15332

207.2

[M-H]-

405.15682

205.5

[M+NH4]+

424.19792

206.0

[M+K]+

445.12726

202.6

[M+H-H2O]+

389.16136

187.0

[M+HCOO]-

451.16230

213.4

[M+CH3COO]-

465.17795

207.3

[M+Na-2H]-

427.13877

203.8

[M]+

406.16355

199.8

[M]-

406.16465

199.8

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

Schembl13917466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe