PubChemLite - 2'-deoxyuridine 5'-alpha,beta-imido-diphosphate (C9H15N3O10P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8+/m0/s1

InChIKey

COFNIXBQVWFHTR-SHYZEUOFSA-N

Compound name

[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid

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]+	388.03053	176.3
[M+Na]+	410.01247	179.9
[M-H]-	386.01597	172.7
[M+NH4]+	405.05707	181.7
[M+K]+	425.98641	180.8
[M+H-H2O]+	370.02051	164.7
[M+HCOO]-	432.02145	198.5
[M+CH3COO]-	446.03710	207.6
[M+Na-2H]-	407.99792	177.6
[M]+	387.02270	175.7
[M]-	387.02380	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.03053

176.3

[M+Na]+

410.01247

179.9

[M-H]-

386.01597

172.7

[M+NH4]+

405.05707

181.7

[M+K]+

425.98641

180.8

[M+H-H2O]+

370.02051

164.7

[M+HCOO]-

432.02145

198.5

[M+CH3COO]-

446.03710

207.6

[M+Na-2H]-

407.99792

177.6

[M]+

387.02270

175.7

[M]-

387.02380

175.7

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

2'-deoxyuridine 5'-alpha,beta-imido-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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