PubChemLite - Schembl13917202 (C19H20FN3O6)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C(=O)OC)C

InChI

InChI=1S/C19H20FN3O6/c1-19(2)18-22-13(14(24)16(26)23(18)6-7-29-19)15(25)21-9-10-4-5-11(20)8-12(10)17(27)28-3/h4-5,8,24H,6-7,9H2,1-3H3,(H,21,25)

InChIKey

ZSOKJUKJLDDMBS-UHFFFAOYSA-N

Compound name

methyl 5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]benzoate

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]+	406.14088	192.8
[M+Na]+	428.12282	201.3
[M-H]-	404.12632	196.4
[M+NH4]+	423.16742	201.6
[M+K]+	444.09676	199.3
[M+H-H2O]+	388.13086	182.6
[M+HCOO]-	450.13180	206.6
[M+CH3COO]-	464.14745	224.9
[M+Na-2H]-	426.10827	194.7
[M]+	405.13305	195.5
[M]-	405.13415	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.14088

192.8

[M+Na]+

428.12282

201.3

[M-H]-

404.12632

196.4

[M+NH4]+

423.16742

201.6

[M+K]+

444.09676

199.3

[M+H-H2O]+

388.13086

182.6

[M+HCOO]-

450.13180

206.6

[M+CH3COO]-

464.14745

224.9

[M+Na-2H]-

426.10827

194.7

[M]+

405.13305

195.5

[M]-

405.13415

195.5

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

Schembl13917202

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe