PubChemLite - 2'-deoxy-5-(nonafluorobutyl)uridine (C13H11F9N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H11F9N2O5/c14-10(15,11(16,17)12(18,19)13(20,21)22)4-2-24(9(28)23-8(4)27)7-1-5(26)6(3-25)29-7/h2,5-7,25-26H,1,3H2,(H,23,27,28)/t5-,6+,7+/m0/s1

InChIKey

JTJAXTDUPYESRS-RRKCRQDMSA-N

Compound name

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)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]+	447.05971	187.5
[M+Na]+	469.04165	197.0
[M-H]-	445.04515	178.5
[M+NH4]+	464.08625	192.4
[M+K]+	485.01559	192.7
[M+H-H2O]+	429.04969	175.1
[M+HCOO]-	491.05063	187.3
[M+CH3COO]-	505.06628	219.8
[M+Na-2H]-	467.02710	188.0
[M]+	446.05188	174.4
[M]-	446.05298	174.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.05971

187.5

[M+Na]+

469.04165

197.0

[M-H]-

445.04515

178.5

[M+NH4]+

464.08625

192.4

[M+K]+

485.01559

192.7

[M+H-H2O]+

429.04969

175.1

[M+HCOO]-

491.05063

187.3

[M+CH3COO]-

505.06628

219.8

[M+Na-2H]-

467.02710

188.0

[M]+

446.05188

174.4

[M]-

446.05298

174.4

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

2'-deoxy-5-(nonafluorobutyl)uridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe