PubChemLite - Schembl4323142 (C25H23FN4O5)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)CNC(=O)C2=CN3CCN(C(=O)C3=C(C2=O)O)CC4=CC=C(C=C4)F

InChI

InChI=1S/C25H23FN4O5/c1-15(31)28-19-8-4-16(5-9-19)12-27-24(34)20-14-29-10-11-30(13-17-2-6-18(26)7-3-17)25(35)21(29)23(33)22(20)32/h2-9,14,33H,10-13H2,1H3,(H,27,34)(H,28,31)

InChIKey

XHYIZOMLYRSNSJ-UHFFFAOYSA-N

Compound name

N-[(4-acetamidophenyl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-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]+	479.17253	213.5
[M+Na]+	501.15447	219.3
[M-H]-	477.15797	218.8
[M+NH4]+	496.19907	217.5
[M+K]+	517.12841	213.5
[M+H-H2O]+	461.16251	200.7
[M+HCOO]-	523.16345	228.1
[M+CH3COO]-	537.17910	242.9
[M+Na-2H]-	499.13992	212.9
[M]+	478.16470	212.0
[M]-	478.16580	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.17253

213.5

[M+Na]+

501.15447

219.3

[M-H]-

477.15797

218.8

[M+NH4]+

496.19907

217.5

[M+K]+

517.12841

213.5

[M+H-H2O]+

461.16251

200.7

[M+HCOO]-

523.16345

228.1

[M+CH3COO]-

537.17910

242.9

[M+Na-2H]-

499.13992

212.9

[M]+

478.16470

212.0

[M]-

478.16580

212.0

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

Schembl4323142

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe