PubChemLite - [hydroxy-[[(2s,3s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3-propanoyl-tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (C13H21N2O14P3)

Structural Information

Molecular Formula

SMILES

CCC(=O)[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=O)NC2=O)C

InChI

InChI=1S/C13H21N2O14P3/c1-3-9(16)8-4-11(15-5-7(2)12(17)14-13(15)18)27-10(8)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h5,8,10-11H,3-4,6H2,1-2H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t8-,10-,11-/m1/s1

InChIKey

VAFKTFDLCFVEKP-FBIMIBRVSA-N

Compound name

[hydroxy-[[(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propanoyloxolan-2-yl]methoxy]phosphoryl] phosphono 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]+	523.02785	193.3
[M+Na]+	545.00979	206.2
[M-H]-	521.01329	208.5
[M+NH4]+	540.05439	207.1
[M+K]+	560.98373	190.1
[M+H-H2O]+	505.01783	179.7
[M+HCOO]-	567.01877	227.8
[M+CH3COO]-	581.03442	231.9
[M+Na-2H]-	542.99524	196.3
[M]+	522.02002	183.8
[M]-	522.02112	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.02785

193.3

[M+Na]+

545.00979

206.2

[M-H]-

521.01329

208.5

[M+NH4]+

540.05439

207.1

[M+K]+

560.98373

190.1

[M+H-H2O]+

505.01783

179.7

[M+HCOO]-

567.01877

227.8

[M+CH3COO]-

581.03442

231.9

[M+Na-2H]-

542.99524

196.3

[M]+

522.02002

183.8

[M]-

522.02112

183.8

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

[hydroxy-[[(2s,3s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3-propanoyl-tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe