PubChemLite - [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (C20H27N10O14P3)

Structural Information

Molecular Formula

SMILES

C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=NC6=C(N=CN=C65)N)O

InChI

InChI=1S/C20H27N10O14P3/c21-17-15-19(25-5-23-17)29(7-27-15)13-1-9(31)11(41-13)3-40-46(35,36)44-47(37,38)43-10-2-14(42-12(10)4-39-45(32,33)34)30-8-28-16-18(22)24-6-26-20(16)30/h5-14,31H,1-4H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,32,33,34)

InChIKey

KGTNNVCDVKRROF-UHFFFAOYSA-N

Compound name

[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 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]+	725.09938	228.5
[M+Na]+	747.08132	234.5
[M-H]-	723.08482	220.2
[M+NH4]+	742.12592	227.9
[M+K]+	763.05526	233.9
[M+H-H2O]+	707.08936	213.8
[M+HCOO]-	769.09030	229.6
[M+CH3COO]-	783.10595	233.4
[M+Na-2H]-	745.06677	208.9
[M]+	724.09155	224.4
[M]-	724.09265	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.09938

228.5

[M+Na]+

747.08132

234.5

[M-H]-

723.08482

220.2

[M+NH4]+

742.12592

227.9

[M+K]+

763.05526

233.9

[M+H-H2O]+

707.08936

213.8

[M+HCOO]-

769.09030

229.6

[M+CH3COO]-

783.10595

233.4

[M+Na-2H]-

745.06677

208.9

[M]+

724.09155

224.4

[M]-

724.09265

224.4

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

[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe