1391918-17-4 (C20H23FN6O6)

Structural Information

Molecular Formula

SMILES

CC(=O)NNC(=O)C(=O)NC(C)(C)C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=CC=C(C=C2)F

InChI

InChI=1S/C20H23FN6O6/c1-10(28)25-26-17(32)16(31)24-20(2,3)19-23-13(14(29)18(33)27(19)4)15(30)22-9-11-5-7-12(21)8-6-11/h5-8,29H,9H2,1-4H3,(H,22,30)(H,24,31)(H,25,28)(H,26,32)

InChIKey

KPEBFOGKEOSYOS-UHFFFAOYSA-N

Compound name

2-[2-[[2-(2-acetylhydrazinyl)-2-oxoacetyl]amino]propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-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]+	463.173596	206.6
[M+Na]+	485.155538	210.9
[M-H]-	461.159044	209.1
[M+NH4]+	480.200143	210.4
[M+K]+	501.129478	209.3
[M+H-H2O]+	445.163580	195.9
[M+HCOO]-	507.164521	224.3
[M+CH3COO]-	521.180171	242.9
[M+Na-2H]-	483.140986	206.6
[M]+	462.16577142	206.5
[M]-	462.16686858	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.173596

206.6

[M+Na]+

485.155538

210.9

[M-H]-

461.159044

209.1

[M+NH4]+

480.200143

210.4

[M+K]+

501.129478

209.3

[M+H-H2O]+

445.163580

195.9

[M+HCOO]-

507.164521

224.3

[M+CH3COO]-

521.180171

242.9

[M+Na-2H]-

483.140986

206.6

[M]+

462.16577142

206.5

[M]-

462.16686858

206.5

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

1391918-17-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe