PubChemLite - Schembl13917541 (C23H24N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=NC=C1)C2=CC=CC=C2CNC(=O)C3=C(C(=O)N4CCOC(C4=N3)(C)C)O

InChI

InChI=1S/C23H24N4O4/c1-14-8-9-24-13-17(14)16-7-5-4-6-15(16)12-25-20(29)18-19(28)21(30)27-10-11-31-23(2,3)22(27)26-18/h4-9,13,28H,10-12H2,1-3H3,(H,25,29)

InChIKey

OTIDGSOREOJILO-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-N-[[2-(4-methylpyridin-3-yl)phenyl]methyl]-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]+	421.18703	204.5
[M+Na]+	443.16897	212.7
[M-H]-	419.17247	210.9
[M+NH4]+	438.21357	210.9
[M+K]+	459.14291	208.0
[M+H-H2O]+	403.17701	192.2
[M+HCOO]-	465.17795	218.2
[M+CH3COO]-	479.19360	212.4
[M+Na-2H]-	441.15442	207.6
[M]+	420.17920	205.7
[M]-	420.18030	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.18703

204.5

[M+Na]+

443.16897

212.7

[M-H]-

419.17247

210.9

[M+NH4]+

438.21357

210.9

[M+K]+

459.14291

208.0

[M+H-H2O]+

403.17701

192.2

[M+HCOO]-

465.17795

218.2

[M+CH3COO]-

479.19360

212.4

[M+Na-2H]-

441.15442

207.6

[M]+

420.17920

205.7

[M]-

420.18030

205.7

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

Schembl13917541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe