PubChemLite - 119388-80-6 (C11H19N2O13P3)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C11H19N2O13P3/c1-2-7-5-13(11(15)12-10(7)14)9-4-3-8(24-9)6-23-28(19,20)26-29(21,22)25-27(16,17)18/h5,8-9H,2-4,6H2,1H3,(H,19,20)(H,21,22)(H,12,14,15)(H2,16,17,18)/t8-,9+/m0/s1

InChIKey

PRWYBBVCTUTNJR-DTWKUNHWSA-N

Compound name

[[(2S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-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]+	481.01728	191.9
[M+Na]+	502.99922	193.3
[M-H]-	479.00272	187.0
[M+NH4]+	498.04382	191.6
[M+K]+	518.97316	197.3
[M+H-H2O]+	463.00726	178.4
[M+HCOO]-	525.00820	217.4
[M+CH3COO]-	539.02385	222.2
[M+Na-2H]-	500.98467	195.0
[M]+	480.00945	195.5
[M]-	480.01055	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.01728

191.9

[M+Na]+

502.99922

193.3

[M-H]-

479.00272

187.0

[M+NH4]+

498.04382

191.6

[M+K]+

518.97316

197.3

[M+H-H2O]+

463.00726

178.4

[M+HCOO]-

525.00820

217.4

[M+CH3COO]-

539.02385

222.2

[M+Na-2H]-

500.98467

195.0

[M]+

480.00945

195.5

[M]-

480.01055

195.5

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

119388-80-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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