PubChemLite - Schembl13917564 (C21H27FN3O7P)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(C1=C(C=CC(=C1)F)CNC(=O)C2=C(C(=O)N3CCOC(C3=N2)(C)C)O)OCC

InChI

InChI=1S/C21H27FN3O7P/c1-5-31-33(29,32-6-2)15-11-14(22)8-7-13(15)12-23-18(27)16-17(26)19(28)25-9-10-30-21(3,4)20(25)24-16/h7-8,11,26H,5-6,9-10,12H2,1-4H3,(H,23,27)

InChIKey

VGFNLLKQWAOFLA-UHFFFAOYSA-N

Compound name

N-[(2-diethoxyphosphoryl-4-fluorophenyl)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]+	484.16435	213.2
[M+Na]+	506.14629	219.6
[M-H]-	482.14979	215.0
[M+NH4]+	501.19089	219.0
[M+K]+	522.12023	218.7
[M+H-H2O]+	466.15433	200.3
[M+HCOO]-	528.15527	230.5
[M+CH3COO]-	542.17092	240.0
[M+Na-2H]-	504.13174	213.4
[M]+	483.15652	218.5
[M]-	483.15762	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.16435

213.2

[M+Na]+

506.14629

219.6

[M-H]-

482.14979

215.0

[M+NH4]+

501.19089

219.0

[M+K]+

522.12023

218.7

[M+H-H2O]+

466.15433

200.3

[M+HCOO]-

528.15527

230.5

[M+CH3COO]-

542.17092

240.0

[M+Na-2H]-

504.13174

213.4

[M]+

483.15652

218.5

[M]-

483.15762

218.5

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

Schembl13917564

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe