PubChemLite - [[(2r,4r)-4-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate (C9H16N3O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N=C1N)[C@H]2CO[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C9H16N3O13P3/c1-5-2-12(9(13)11-8(5)10)6-3-21-7(23-6)4-22-27(17,18)25-28(19,20)24-26(14,15)16/h2,6-7H,3-4H2,1H3,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,7-/m1/s1

InChIKey

ARGIXHBFYPDAOA-RNFRBKRXSA-N

Compound name

[[(2R,4R)-4-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-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]+	467.99688	190.7
[M+Na]+	489.97882	194.4
[M-H]-	465.98232	187.6
[M+NH4]+	485.02342	186.2
[M+K]+	505.95276	190.3
[M+H-H2O]+	449.98686	176.1
[M+HCOO]-	511.98780	193.7
[M+CH3COO]-	526.00345	225.2
[M+Na-2H]-	487.96427	194.3
[M]+	466.98905	180.8
[M]-	466.99015	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.99688

190.7

[M+Na]+

489.97882

194.4

[M-H]-

465.98232

187.6

[M+NH4]+

485.02342

186.2

[M+K]+

505.95276

190.3

[M+H-H2O]+

449.98686

176.1

[M+HCOO]-

511.98780

193.7

[M+CH3COO]-

526.00345

225.2

[M+Na-2H]-

487.96427

194.3

[M]+

466.98905

180.8

[M]-

466.99015

180.8

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

[[(2r,4r)-4-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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