PubChemLite - Q27094920 (C9H13FN2O10P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H13FN2O10P2/c10-5-3-8(12-2-1-7(13)11-9(12)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,11,13,14)(H2,15,16,17)/t5-,6+,8-/m0/s1

InChIKey

WLQBZMZTRNPUDL-BBVRLYRLSA-N

Compound name

[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl 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]+	391.01024	174.4
[M+Na]+	412.99218	179.8
[M-H]-	388.99568	171.0
[M+NH4]+	408.03678	180.9
[M+K]+	428.96612	180.8
[M+H-H2O]+	373.00022	162.4
[M+HCOO]-	435.00116	196.4
[M+CH3COO]-	449.01681	206.3
[M+Na-2H]-	410.97763	175.1
[M]+	390.00241	175.6
[M]-	390.00351	175.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.01024

174.4

[M+Na]+

412.99218

179.8

[M-H]-

388.99568

171.0

[M+NH4]+

408.03678

180.9

[M+K]+

428.96612

180.8

[M+H-H2O]+

373.00022

162.4

[M+HCOO]-

435.00116

196.4

[M+CH3COO]-

449.01681

206.3

[M+Na-2H]-

410.97763

175.1

[M]+

390.00241

175.6

[M]-

390.00351

175.6

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

Q27094920

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe