PubChemLite - Phenyl-uridine-5'-diphosphate (C15H18N2O12P2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O

InChI

InChI=1S/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/t10-,12-,13-,14-/m1/s1

InChIKey

ZHUWBKDWWGKIEN-FMKGYKFTSA-N

Compound name

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phenyl 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]+	481.04078	194.4
[M+Na]+	503.02272	197.0
[M-H]-	479.02622	194.1
[M+NH4]+	498.06732	195.7
[M+K]+	518.99666	199.1
[M+H-H2O]+	463.03076	181.3
[M+HCOO]-	525.03170	214.9
[M+CH3COO]-	539.04735	222.7
[M+Na-2H]-	501.00817	194.8
[M]+	480.03295	196.7
[M]-	480.03405	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.04078

194.4

[M+Na]+

503.02272

197.0

[M-H]-

479.02622

194.1

[M+NH4]+

498.06732

195.7

[M+K]+

518.99666

199.1

[M+H-H2O]+

463.03076

181.3

[M+HCOO]-

525.03170

214.9

[M+CH3COO]-

539.04735

222.7

[M+Na-2H]-

501.00817

194.8

[M]+

480.03295

196.7

[M]-

480.03405

196.7

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

Phenyl-uridine-5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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