PubChemLite - 2'-deoxy-5-(hydroxymethyl)uridine 5'-(dihydrogen phosphate) (C10H15N2O9P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CO)COP(=O)(O)O)O

InChI

InChI=1S/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1

InChIKey

WEBVWKFGRVLCNS-XLPZGREQSA-N

Compound name

[(2R,3S,5R)-3-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen 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]+	339.05878	168.6
[M+Na]+	361.04072	175.1
[M-H]-	337.04422	166.5
[M+NH4]+	356.08532	176.7
[M+K]+	377.01466	174.2
[M+H-H2O]+	321.04876	159.6
[M+HCOO]-	383.04970	186.2
[M+CH3COO]-	397.06535	196.7
[M+Na-2H]-	359.02617	168.1
[M]+	338.05095	169.4
[M]-	338.05205	169.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.05878

168.6

[M+Na]+

361.04072

175.1

[M-H]-

337.04422

166.5

[M+NH4]+

356.08532

176.7

[M+K]+

377.01466

174.2

[M+H-H2O]+

321.04876

159.6

[M+HCOO]-

383.04970

186.2

[M+CH3COO]-

397.06535

196.7

[M+Na-2H]-

359.02617

168.1

[M]+

338.05095

169.4

[M]-

338.05205

169.4

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

2'-deoxy-5-(hydroxymethyl)uridine 5'-(dihydrogen phosphate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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