PubChemLite - 2'-deoxy-5-(heptafluoropropyl)uridine (C12H11F7N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H11F7N2O5/c13-10(14,11(15,16)12(17,18)19)4-2-21(9(25)20-8(4)24)7-1-5(23)6(3-22)26-7/h2,5-7,22-23H,1,3H2,(H,20,24,25)/t5-,6+,7+/m0/s1

InChIKey

RUBJGSLXONDMLG-RRKCRQDMSA-N

Compound name

5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]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]+	397.06291	177.8
[M+Na]+	419.04485	187.6
[M-H]-	395.04835	171.0
[M+NH4]+	414.08945	184.9
[M+K]+	435.01879	183.4
[M+H-H2O]+	379.05289	166.6
[M+HCOO]-	441.05383	181.6
[M+CH3COO]-	455.06948	210.6
[M+Na-2H]-	417.03030	178.3
[M]+	396.05508	167.7
[M]-	396.05618	167.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.06291

177.8

[M+Na]+

419.04485

187.6

[M-H]-

395.04835

171.0

[M+NH4]+

414.08945

184.9

[M+K]+

435.01879

183.4

[M+H-H2O]+

379.05289

166.6

[M+HCOO]-

441.05383

181.6

[M+CH3COO]-

455.06948

210.6

[M+Na-2H]-

417.03030

178.3

[M]+

396.05508

167.7

[M]-

396.05618

167.7

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

2'-deoxy-5-(heptafluoropropyl)uridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe