PubChemLite - Schembl13917452 (C20H23FN4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H23FN4O5/c1-11(26)24(4)14-9-13(21)6-5-12(14)10-22-17(28)15-16(27)18(29)25-7-8-30-20(2,3)19(25)23-15/h5-6,9,27H,7-8,10H2,1-4H3,(H,22,28)

InChIKey

VZBGIPTVIBHIAQ-UHFFFAOYSA-N

Compound name

N-[[2-[acetyl(methyl)amino]-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]+	419.17253	198.2
[M+Na]+	441.15447	205.7
[M-H]-	417.15797	203.0
[M+NH4]+	436.19907	206.9
[M+K]+	457.12841	204.3
[M+H-H2O]+	401.16251	187.7
[M+HCOO]-	463.16345	213.0
[M+CH3COO]-	477.17910	234.1
[M+Na-2H]-	439.13992	199.4
[M]+	418.16470	200.4
[M]-	418.16580	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.17253

198.2

[M+Na]+

441.15447

205.7

[M-H]-

417.15797

203.0

[M+NH4]+

436.19907

206.9

[M+K]+

457.12841

204.3

[M+H-H2O]+

401.16251

187.7

[M+HCOO]-

463.16345

213.0

[M+CH3COO]-

477.17910

234.1

[M+Na-2H]-

439.13992

199.4

[M]+

418.16470

200.4

[M]-

418.16580

200.4

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

Schembl13917452

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe