PubChemLite - 3'fddutp (C9H14FN2O13P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H14FN2O13P3/c10-5-3-8(12-2-1-7(13)11-9(12)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

InChIKey

VVPGYVUQJIIYAD-SHYZEUOFSA-N

Compound name

[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-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]+	470.97655	184.9
[M+Na]+	492.95849	187.2
[M-H]-	468.96199	179.1
[M+NH4]+	488.00309	186.1
[M+K]+	508.93243	191.1
[M+H-H2O]+	452.96653	170.9
[M+HCOO]-	514.96747	212.4
[M+CH3COO]-	528.98312	219.0
[M+Na-2H]-	490.94394	188.5
[M]+	469.96872	186.8
[M]-	469.96982	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.97655

184.9

[M+Na]+

492.95849

187.2

[M-H]-

468.96199

179.1

[M+NH4]+

488.00309

186.1

[M+K]+

508.93243

191.1

[M+H-H2O]+

452.96653

170.9

[M+HCOO]-

514.96747

212.4

[M+CH3COO]-

528.98312

219.0

[M+Na-2H]-

490.94394

188.5

[M]+

469.96872

186.8

[M]-

469.96982

186.8

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

3'fddutp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe