PubChemLite - Schembl5011962 (C21H23FN4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4CCCC4=O)C

InChI

InChI=1S/C21H23FN4O5/c1-21(2)20-24-16(17(28)19(30)26(20)8-9-31-21)18(29)23-11-12-5-6-13(22)10-14(12)25-7-3-4-15(25)27/h5-6,10,28H,3-4,7-9,11H2,1-2H3,(H,23,29)

InChIKey

YPGPHKYNAXOSJE-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(2-oxopyrrolidin-1-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]+	431.17253	201.2
[M+Na]+	453.15447	209.1
[M-H]-	429.15797	206.4
[M+NH4]+	448.19907	209.1
[M+K]+	469.12841	204.9
[M+H-H2O]+	413.16251	190.3
[M+HCOO]-	475.16345	212.9
[M+CH3COO]-	489.17910	229.0
[M+Na-2H]-	451.13992	199.7
[M]+	430.16470	200.1
[M]-	430.16580	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.17253

201.2

[M+Na]+

453.15447

209.1

[M-H]-

429.15797

206.4

[M+NH4]+

448.19907

209.1

[M+K]+

469.12841

204.9

[M+H-H2O]+

413.16251

190.3

[M+HCOO]-

475.16345

212.9

[M+CH3COO]-

489.17910

229.0

[M+Na-2H]-

451.13992

199.7

[M]+

430.16470

200.1

[M]-

430.16580

200.1

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

Schembl5011962

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe