PubChemLite - 16595-02-1 (C10H15N4O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

InChIKey

UFJPAQSLHAGEBL-RRKCRQDMSA-N

Compound name

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] 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]+	492.99211	190.4
[M+Na]+	514.97405	195.5
[M-H]-	490.97755	185.1
[M+NH4]+	510.01865	189.8
[M+K]+	530.94799	190.8
[M+H-H2O]+	474.98209	175.6
[M+HCOO]-	536.98303	192.8
[M+CH3COO]-	550.99868	222.0
[M+Na-2H]-	512.95950	180.2
[M]+	491.98428	178.3
[M]-	491.98538	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.99211

190.4

[M+Na]+

514.97405

195.5

[M-H]-

490.97755

185.1

[M+NH4]+

510.01865

189.8

[M+K]+

530.94799

190.8

[M+H-H2O]+

474.98209

175.6

[M+HCOO]-

536.98303

192.8

[M+CH3COO]-

550.99868

222.0

[M+Na-2H]-

512.95950

180.2

[M]+

491.98428

178.3

[M]-

491.98538

178.3

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

16595-02-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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