PubChemLite - Schembl13917475 (C23H24N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H24N4O5/c1-23(2)22-26-18(19(28)21(30)27(22)8-9-32-23)20(29)25-12-14-6-4-5-7-17(14)15-10-16(31-3)13-24-11-15/h4-7,10-11,13,28H,8-9,12H2,1-3H3,(H,25,29)

InChIKey

MTFFTWQPDIOADU-UHFFFAOYSA-N

Compound name

3-hydroxy-N-[[2-(5-methoxypyridin-3-yl)phenyl]methyl]-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]+	437.18196	206.8
[M+Na]+	459.16390	214.6
[M-H]-	435.16740	213.1
[M+NH4]+	454.20850	212.3
[M+K]+	475.13784	210.8
[M+H-H2O]+	419.17194	194.3
[M+HCOO]-	481.17288	220.5
[M+CH3COO]-	495.18853	231.1
[M+Na-2H]-	457.14935	210.2
[M]+	436.17413	209.3
[M]-	436.17523	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.18196

206.8

[M+Na]+

459.16390

214.6

[M-H]-

435.16740

213.1

[M+NH4]+

454.20850

212.3

[M+K]+

475.13784

210.8

[M+H-H2O]+

419.17194

194.3

[M+HCOO]-

481.17288

220.5

[M+CH3COO]-

495.18853

231.1

[M+Na-2H]-

457.14935

210.2

[M]+

436.17413

209.3

[M]-

436.17523

209.3

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

Schembl13917475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe