PubChemLite - [(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 2,2,2-trifluoroethyl hydrogen phosphate (C14H16F3N2O9P)

Structural Information

Molecular Formula

SMILES

CC#CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OCC(F)(F)F)O)O

InChI

InChI=1S/C14H16F3N2O9P/c1-2-3-7-4-19(13(23)18-11(7)22)12-10(21)9(20)8(28-12)5-26-29(24,25)27-6-14(15,16)17/h4,8-10,12,20-21H,5-6H2,1H3,(H,24,25)(H,18,22,23)/t8-,9-,10+,12-/m1/s1

InChIKey

IGFALLVFTPTGDQ-MWGHHZFTSA-N

Compound name

[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2,2-trifluoroethyl hydrogen phosphate

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]+	445.06185	182.2
[M+Na]+	467.04379	190.0
[M-H]-	443.04729	175.7
[M+NH4]+	462.08839	185.6
[M+K]+	483.01773	188.5
[M+H-H2O]+	427.05183	165.1
[M+HCOO]-	489.05277	190.5
[M+CH3COO]-	503.06842	221.8
[M+Na-2H]-	465.02924	179.8
[M]+	444.05402	175.9
[M]-	444.05512	175.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.06185

182.2

[M+Na]+

467.04379

190.0

[M-H]-

443.04729

175.7

[M+NH4]+

462.08839

185.6

[M+K]+

483.01773

188.5

[M+H-H2O]+

427.05183

165.1

[M+HCOO]-

489.05277

190.5

[M+CH3COO]-

503.06842

221.8

[M+Na-2H]-

465.02924

179.8

[M]+

444.05402

175.9

[M]-

444.05512

175.9

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

[(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 2,2,2-trifluoroethyl hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe