PubChemLite - [(3s,2r,5r)-5-(2-amino-5-methyl-4-oxohydropyrimidinyl)-3-hydroxyoxolan-2-yl]methyl hydrogen (phosphonooxy)(hydroxyphosphoryl) phosphate (C10H18N3O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=NC1=O)N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C10H18N3O13P3/c1-5-3-13(10(11)12-9(5)15)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChIKey

SXABQRPXANTUTB-XLPZGREQSA-N

Compound name

[[(2R,3S,5R)-5-(2-amino-5-methyl-4-oxopyrimidin-1-yl)-3-hydroxyoxolan-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]+	482.01253	190.2
[M+Na]+	503.99447	194.9
[M-H]-	479.99797	187.4
[M+NH4]+	499.03907	190.5
[M+K]+	519.96841	189.6
[M+H-H2O]+	464.00251	176.8
[M+HCOO]-	526.00345	193.5
[M+CH3COO]-	540.01910	227.2
[M+Na-2H]-	501.97992	194.0
[M]+	481.00470	180.5
[M]-	481.00580	180.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.01253

190.2

[M+Na]+

503.99447

194.9

[M-H]-

479.99797

187.4

[M+NH4]+

499.03907

190.5

[M+K]+

519.96841

189.6

[M+H-H2O]+

464.00251

176.8

[M+HCOO]-

526.00345

193.5

[M+CH3COO]-

540.01910

227.2

[M+Na-2H]-

501.97992

194.0

[M]+

481.00470

180.5

[M]-

481.00580

180.5

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

[(3s,2r,5r)-5-(2-amino-5-methyl-4-oxohydropyrimidinyl)-3-hydroxyoxolan-2-yl]methyl hydrogen (phosphonooxy)(hydroxyphosphoryl) phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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