PubChemLite - [[[[(2r,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-difluoro-methyl]phosphonic acid (C9H14F2N3O11P3S)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)N2C=CC(=NC2=O)N

InChI

InChI=1S/C9H14F2N3O11P3S/c10-9(11,26(16,17)18)27(19,20)25-28(21,22)23-3-7-24-6(4-29-7)14-2-1-5(12)13-8(14)15/h1-2,6-7H,3-4H2,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)/t6-,7+/m0/s1

InChIKey

LDIJNMKRYPRNHK-NKWVEPMBSA-N

Compound name

[[[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]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]+	503.96028	189.5
[M+Na]+	525.94222	190.2
[M-H]-	501.94572	182.8
[M+NH4]+	520.98682	182.6
[M+K]+	541.91616	193.1
[M+H-H2O]+	485.95026	174.7
[M+HCOO]-	547.95120	209.1
[M+CH3COO]-	561.96685	226.8
[M+Na-2H]-	523.92767	194.0
[M]+	502.95245	188.4
[M]-	502.95355	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.96028

189.5

[M+Na]+

525.94222

190.2

[M-H]-

501.94572

182.8

[M+NH4]+

520.98682

182.6

[M+K]+

541.91616

193.1

[M+H-H2O]+

485.95026

174.7

[M+HCOO]-

547.95120

209.1

[M+CH3COO]-

561.96685

226.8

[M+Na-2H]-

523.92767

194.0

[M]+

502.95245

188.4

[M]-

502.95355

188.4

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

[[[[(2r,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-difluoro-methyl]phosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe