PubChemLite - [[(2s,4s)-4-(4-amino-5-fluoro-2-oxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate (C8H13FN3O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F

InChI

InChI=1S/C8H13FN3O13P3/c9-4-1-12(8(13)11-7(4)10)5-2-21-6(23-5)3-22-27(17,18)25-28(19,20)24-26(14,15)16/h1,5-6H,2-3H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t5-,6-/m0/s1

InChIKey

DEAPBIQAXWSCQF-WDSKDSINSA-N

Compound name

[[(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-dioxolan-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]+	471.97182	192.0
[M+Na]+	493.95376	195.7
[M-H]-	469.95726	188.9
[M+NH4]+	488.99836	184.3
[M+K]+	509.92770	191.6
[M+H-H2O]+	453.96180	172.9
[M+HCOO]-	515.96274	195.1
[M+CH3COO]-	529.97839	224.9
[M+Na-2H]-	491.93921	195.5
[M]+	470.96399	182.0
[M]-	470.96509	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.97182

192.0

[M+Na]+

493.95376

195.7

[M-H]-

469.95726

188.9

[M+NH4]+

488.99836

184.3

[M+K]+

509.92770

191.6

[M+H-H2O]+

453.96180

172.9

[M+HCOO]-

515.96274

195.1

[M+CH3COO]-

529.97839

224.9

[M+Na-2H]-

491.93921

195.5

[M]+

470.96399

182.0

[M]-

470.96509

182.0

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

[[(2s,4s)-4-(4-amino-5-fluoro-2-oxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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