PubChemLite - Schembl13917562 (C21H23FN4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H23FN4O5/c1-11(23)8-15(27)14-9-13(22)5-4-12(14)10-24-18(29)16-17(28)19(30)26-6-7-31-21(2,3)20(26)25-16/h4-5,8-9,28H,6-7,10,23H2,1-3H3,(H,24,29)/b11-8-

InChIKey

AKWGPPFLQZQLSS-FLIBITNWSA-N

Compound name

N-[[2-[(Z)-3-aminobut-2-enoyl]-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]+	431.17253	202.8
[M+Na]+	453.15447	209.8
[M-H]-	429.15797	205.6
[M+NH4]+	448.19907	210.0
[M+K]+	469.12841	206.6
[M+H-H2O]+	413.16251	192.7
[M+HCOO]-	475.16345	215.4
[M+CH3COO]-	489.17910	234.0
[M+Na-2H]-	451.13992	202.1
[M]+	430.16470	201.9
[M]-	430.16580	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.17253

202.8

[M+Na]+

453.15447

209.8

[M-H]-

429.15797

205.6

[M+NH4]+

448.19907

210.0

[M+K]+

469.12841

206.6

[M+H-H2O]+

413.16251

192.7

[M+HCOO]-

475.16345

215.4

[M+CH3COO]-

489.17910

234.0

[M+Na-2H]-

451.13992

202.1

[M]+

430.16470

201.9

[M]-

430.16580

201.9

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

Schembl13917562

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe