PubChemLite - Nsc648478 (C17H11F5N2O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CC3=C(C(=C(C(=C3F)F)F)F)F)CO)O

InChI

InChI=1S/C17H11F5N2O5/c18-11-7(12(19)14(21)15(22)13(11)20)2-1-6-4-24(17(28)23-16(6)27)10-3-8(26)9(5-25)29-10/h4,8-10,25-26H,3,5H2,(H,23,27,28)/t8-,9+,10+/m0/s1

InChIKey

SAMABCWQYTYQMG-IVZWLZJFSA-N

Compound name

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]pyrimidine-2,4-dione

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]+	419.06608	181.3
[M+Na]+	441.04802	194.8
[M-H]-	417.05152	178.0
[M+NH4]+	436.09262	186.7
[M+K]+	457.02196	187.1
[M+H-H2O]+	401.05606	163.5
[M+HCOO]-	463.05700	186.9
[M+CH3COO]-	477.07265	223.1
[M+Na-2H]-	439.03347	174.8
[M]+	418.05825	171.1
[M]-	418.05935	171.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.06608

181.3

[M+Na]+

441.04802

194.8

[M-H]-

417.05152

178.0

[M+NH4]+

436.09262

186.7

[M+K]+

457.02196

187.1

[M+H-H2O]+

401.05606

163.5

[M+HCOO]-

463.05700

186.9

[M+CH3COO]-

477.07265

223.1

[M+Na-2H]-

439.03347

174.8

[M]+

418.05825

171.1

[M]-

418.05935

171.1

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

Nsc648478

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe