PubChemLite - Schembl5013168 (C20H22N4O6)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3N4CCOC4=O)C

InChI

InChI=1S/C20H22N4O6/c1-20(2)18-22-14(15(25)17(27)24(18)8-10-30-20)16(26)21-11-12-5-3-4-6-13(12)23-7-9-29-19(23)28/h3-6,25H,7-11H2,1-2H3,(H,21,26)

InChIKey

PKZNPPVFCZMXEH-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxo-1,3-oxazolidin-3-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]+	415.16121	196.9
[M+Na]+	437.14315	204.3
[M-H]-	413.14665	204.0
[M+NH4]+	432.18775	203.8
[M+K]+	453.11709	202.4
[M+H-H2O]+	397.15119	186.8
[M+HCOO]-	459.15213	209.3
[M+CH3COO]-	473.16778	225.0
[M+Na-2H]-	435.12860	197.7
[M]+	414.15338	198.1
[M]-	414.15448	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.16121

196.9

[M+Na]+

437.14315

204.3

[M-H]-

413.14665

204.0

[M+NH4]+

432.18775

203.8

[M+K]+

453.11709

202.4

[M+H-H2O]+

397.15119

186.8

[M+HCOO]-

459.15213

209.3

[M+CH3COO]-

473.16778

225.0

[M+Na-2H]-

435.12860

197.7

[M]+

414.15338

198.1

[M]-

414.15448

198.1

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

Schembl5013168

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe