PubChemLite - Uridine 5'-(tetrahydrogen triphosphate), 2'-deoxy-5-propyl- (C12H21N2O14P3)

Structural Information

Molecular Formula

SMILES

CCCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C12H21N2O14P3/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(26-10)6-25-30(21,22)28-31(23,24)27-29(18,19)20/h5,8-10,15H,2-4,6H2,1H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1

InChIKey

LRNKECSLDYJGRB-IVZWLZJFSA-N

Compound name

[[(2R,3S,5R)-5-(2,4-dioxo-5-propylpyrimidin-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]+	511.02785	193.1
[M+Na]+	533.00979	197.7
[M-H]-	509.01329	190.5
[M+NH4]+	528.05439	198.4
[M+K]+	548.98373	191.0
[M+H-H2O]+	493.01783	179.7
[M+HCOO]-	555.01877	223.4
[M+CH3COO]-	569.03442	227.4
[M+Na-2H]-	530.99524	195.0
[M]+	510.02002	181.0
[M]-	510.02112	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.02785

193.1

[M+Na]+

533.00979

197.7

[M-H]-

509.01329

190.5

[M+NH4]+

528.05439

198.4

[M+K]+

548.98373

191.0

[M+H-H2O]+

493.01783

179.7

[M+HCOO]-

555.01877

223.4

[M+CH3COO]-

569.03442

227.4

[M+Na-2H]-

530.99524

195.0

[M]+

510.02002

181.0

[M]-

510.02112

181.0

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

Uridine 5'-(tetrahydrogen triphosphate), 2'-deoxy-5-propyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe