PubChemLite - D-d4fctp (C9H13FN3O12P3)

Structural Information

Molecular Formula

SMILES

C1=C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F

InChI

InChI=1S/C9H13FN3O12P3/c10-6-3-13(9(14)12-8(6)11)7-2-1-5(23-7)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-3,5,7H,4H2,(H,18,19)(H,20,21)(H2,11,12,14)(H2,15,16,17)/t5-,7+/m0/s1

InChIKey

QUDZLOFPUQAPJS-CAHLUQPWSA-N

Compound name

[[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-hydroxyphosphoryl] 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]+	467.97688	186.9
[M+Na]+	489.95882	189.6
[M-H]-	465.96232	182.3
[M+NH4]+	485.00342	181.0
[M+K]+	505.93276	193.7
[M+H-H2O]+	449.96686	172.1
[M+HCOO]-	511.96780	206.3
[M+CH3COO]-	525.98345	224.0
[M+Na-2H]-	487.94427	190.4
[M]+	466.96905	189.2
[M]-	466.97015	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.97688

186.9

[M+Na]+

489.95882

189.6

[M-H]-

465.96232

182.3

[M+NH4]+

485.00342

181.0

[M+K]+

505.93276

193.7

[M+H-H2O]+

449.96686

172.1

[M+HCOO]-

511.96780

206.3

[M+CH3COO]-

525.98345

224.0

[M+Na-2H]-

487.94427

190.4

[M]+

466.96905

189.2

[M]-

466.97015

189.2

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

D-d4fctp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe