PubChemLite - [[(1s,2s,4r)-1-cyano-2-hydroxy-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)cyclopentyl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate (C12H18N3O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](C2)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C#N)O

InChI

InChI=1S/C12H18N3O13P3/c1-7-4-15(11(18)14-10(7)17)8-2-9(16)12(3-8,5-13)6-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,8-9,16H,2-3,6H2,1H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t8-,9-,12-/m0/s1

InChIKey

VABDXWMBTZTCCU-AUTRQRHGSA-N

Compound name

[[(1S,2S,4R)-1-cyano-2-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]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]+	506.01253	204.6
[M+Na]+	527.99447	209.1
[M-H]-	503.99797	197.5
[M+NH4]+	523.03907	208.0
[M+K]+	543.96841	200.3
[M+H-H2O]+	488.00251	165.5
[M+HCOO]-	550.00345	226.6
[M+CH3COO]-	564.01910	232.5
[M+Na-2H]-	525.97992	206.0
[M]+	505.00470	194.3
[M]-	505.00580	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.01253

204.6

[M+Na]+

527.99447

209.1

[M-H]-

503.99797

197.5

[M+NH4]+

523.03907

208.0

[M+K]+

543.96841

200.3

[M+H-H2O]+

488.00251

165.5

[M+HCOO]-

550.00345

226.6

[M+CH3COO]-

564.01910

232.5

[M+Na-2H]-

525.97992

206.0

[M]+

505.00470

194.3

[M]-

505.00580

194.3

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

[[(1s,2s,4r)-1-cyano-2-hydroxy-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)cyclopentyl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe