PubChemLite - [(2r,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (C8H14N3O13P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C8H14N3O13P3/c9-5-1-2-11(8(13)10-5)7-4(12)3-6(21-7)22-26(17,18)24-27(19,20)23-25(14,15)16/h1-2,4,6-7,12H,3H2,(H,17,18)(H,19,20)(H2,9,10,13)(H2,14,15,16)/t4-,6-,7-/m1/s1

InChIKey

ACDDIZRVMGXOFG-QPPQHZFASA-N

Compound name

[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] 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]+	453.98122	183.4
[M+Na]+	475.96316	187.8
[M-H]-	451.96666	180.2
[M+NH4]+	471.00776	183.6
[M+K]+	491.93710	183.2
[M+H-H2O]+	435.97120	168.2
[M+HCOO]-	497.97214	186.7
[M+CH3COO]-	511.98779	220.0
[M+Na-2H]-	473.94861	186.4
[M]+	452.97339	173.2
[M]-	452.97449	173.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.98122

183.4

[M+Na]+

475.96316

187.8

[M-H]-

451.96666

180.2

[M+NH4]+

471.00776

183.6

[M+K]+

491.93710

183.2

[M+H-H2O]+

435.97120

168.2

[M+HCOO]-

497.97214

186.7

[M+CH3COO]-

511.98779

220.0

[M+Na-2H]-

473.94861

186.4

[M]+

452.97339

173.2

[M]-

452.97449

173.2

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

[(2r,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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