PubChemLite - Schembl6714692 (C9H14ClN2O14P3)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H]([C@@H]1O)N2C=C(C(=O)NC2=O)Cl)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C9H14ClN2O14P3/c10-5-2-12(9(15)11-7(5)14)8-6(13)1-4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4,6,8,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t4-,6+,8+/m0/s1

InChIKey

NPWBANFCFJKFBG-CVTKMRTPSA-N

Compound name

[[(2S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-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]+	502.94191	174.6
[M+Na]+	524.92385	179.5
[M-H]-	500.92735	172.2
[M+NH4]+	519.96845	191.5
[M+K]+	540.89779	189.5
[M+H-H2O]+	484.93189	171.4
[M+HCOO]-	546.93283	217.1
[M+CH3COO]-	560.94848	222.4
[M+Na-2H]-	522.90930	177.8
[M]+	501.93408	162.5
[M]-	501.93518	162.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.94191

174.6

[M+Na]+

524.92385

179.5

[M-H]-

500.92735

172.2

[M+NH4]+

519.96845

191.5

[M+K]+

540.89779

189.5

[M+H-H2O]+

484.93189

171.4

[M+HCOO]-

546.93283

217.1

[M+CH3COO]-

560.94848

222.4

[M+Na-2H]-

522.90930

177.8

[M]+

501.93408

162.5

[M]-

501.93518

162.5

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

Schembl6714692

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe