PubChemLite - [difluoro-[hydroxy-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphoryl]oxy-phosphoryl]methyl]phosphonic acid (C11H17F2N2O11P3S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=S)(O)OP(=O)(C(F)(F)P(=O)(O)O)O

InChI

InChI=1S/C11H17F2N2O11P3S/c1-6-4-15(10(17)14-9(6)16)8-3-2-7(25-8)5-24-29(23,30)26-28(21,22)11(12,13)27(18,19)20/h4,7-8H,2-3,5H2,1H3,(H,21,22)(H,23,30)(H,14,16,17)(H2,18,19,20)/t7-,8+,29?/m0/s1

InChIKey

RUKUTSIFCYDOCM-UZBWQZEFSA-N

Compound name

[difluoro-[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyphosphoryl]methyl]phosphonic acid

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]+	516.98068	197.2
[M+Na]+	538.96262	198.8
[M-H]-	514.96612	189.9
[M+NH4]+	534.00722	189.7
[M+K]+	554.93656	200.3
[M+H-H2O]+	498.97066	183.0
[M+HCOO]-	560.97160	215.3
[M+CH3COO]-	574.98725	226.0
[M+Na-2H]-	536.94807	199.9
[M]+	515.97285	196.7
[M]-	515.97395	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.98068

197.2

[M+Na]+

538.96262

198.8

[M-H]-

514.96612

189.9

[M+NH4]+

534.00722

189.7

[M+K]+

554.93656

200.3

[M+H-H2O]+

498.97066

183.0

[M+HCOO]-

560.97160

215.3

[M+CH3COO]-

574.98725

226.0

[M+Na-2H]-

536.94807

199.9

[M]+

515.97285

196.7

[M]-

515.97395

196.7

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

[difluoro-[hydroxy-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphoryl]oxy-phosphoryl]methyl]phosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe