PubChemLite - 5-(heptafluoropropyl)uridine (C12H11F7N2O6)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(C(C(F)(F)F)(F)F)(F)F

InChI

InChI=1S/C12H11F7N2O6/c13-10(14,11(15,16)12(17,18)19)3-1-21(9(26)20-7(3)25)8-6(24)5(23)4(2-22)27-8/h1,4-6,8,22-24H,2H2,(H,20,25,26)/t4-,5-,6-,8-/m1/s1

InChIKey

FAODJOVFCLFVEG-UAKXSSHOSA-N

Compound name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)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]+	413.05782	180.7
[M+Na]+	435.03976	190.4
[M-H]-	411.04326	172.9
[M+NH4]+	430.08436	186.6
[M+K]+	451.01370	186.3
[M+H-H2O]+	395.04780	169.9
[M+HCOO]-	457.04874	183.1
[M+CH3COO]-	471.06439	212.3
[M+Na-2H]-	433.02521	180.5
[M]+	412.04999	170.6
[M]-	412.05109	170.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.05782

180.7

[M+Na]+

435.03976

190.4

[M-H]-

411.04326

172.9

[M+NH4]+

430.08436

186.6

[M+K]+

451.01370

186.3

[M+H-H2O]+

395.04780

169.9

[M+HCOO]-

457.04874

183.1

[M+CH3COO]-

471.06439

212.3

[M+Na-2H]-

433.02521

180.5

[M]+

412.04999

170.6

[M]-

412.05109

170.6

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

5-(heptafluoropropyl)uridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe