PubChemLite - Schembl13917465 (C23H25N5O6)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CN=C(N=C4OC)OC)C

InChI

InChI=1S/C23H25N5O6/c1-23(2)21-26-16(17(29)20(31)28(21)9-10-34-23)18(30)24-11-13-7-5-6-8-14(13)15-12-25-22(33-4)27-19(15)32-3/h5-8,12,29H,9-11H2,1-4H3,(H,24,30)

InChIKey

RIZQCVKKTKTTGQ-UHFFFAOYSA-N

Compound name

N-[[2-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-3-hydroxy-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]+	468.18776	214.3
[M+Na]+	490.16970	222.6
[M-H]-	466.17320	219.7
[M+NH4]+	485.21430	217.2
[M+K]+	506.14364	219.3
[M+H-H2O]+	450.17774	201.2
[M+HCOO]-	512.17868	226.7
[M+CH3COO]-	526.19433	237.6
[M+Na-2H]-	488.15515	217.2
[M]+	467.17993	219.0
[M]-	467.18103	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.18776

214.3

[M+Na]+

490.16970

222.6

[M-H]-

466.17320

219.7

[M+NH4]+

485.21430

217.2

[M+K]+

506.14364

219.3

[M+H-H2O]+

450.17774

201.2

[M+HCOO]-

512.17868

226.7

[M+CH3COO]-

526.19433

237.6

[M+Na-2H]-

488.15515

217.2

[M]+

467.17993

219.0

[M]-

467.18103

219.0

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

Schembl13917465

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe