PubChemLite - Schembl5013852 (C20H22N4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3N4CCC4=O)C

InChI

InChI=1S/C20H22N4O5/c1-20(2)19-22-15(16(26)18(28)24(19)9-10-29-20)17(27)21-11-12-5-3-4-6-13(12)23-8-7-14(23)25/h3-6,26H,7-11H2,1-2H3,(H,21,27)

InChIKey

XZEZILYZVNXRDA-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]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]+	399.16631	196.6
[M+Na]+	421.14825	202.5
[M-H]-	397.15175	202.0
[M+NH4]+	416.19285	197.5
[M+K]+	437.12219	202.8
[M+H-H2O]+	381.15629	180.1
[M+HCOO]-	443.15723	208.4
[M+CH3COO]-	457.17288	225.9
[M+Na-2H]-	419.13370	198.1
[M]+	398.15848	205.5
[M]-	398.15958	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.16631

196.6

[M+Na]+

421.14825

202.5

[M-H]-

397.15175

202.0

[M+NH4]+

416.19285

197.5

[M+K]+

437.12219

202.8

[M+H-H2O]+

381.15629

180.1

[M+HCOO]-

443.15723

208.4

[M+CH3COO]-

457.17288

225.9

[M+Na-2H]-

419.13370

198.1

[M]+

398.15848

205.5

[M]-

398.15958

205.5

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

Schembl5013852

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe