PubChemLite - 2-[2,6-diamino-5-[[2,4-diamino-6-[2-(phosphonomethoxy)ethoxy]pyrimidin-5-yl]methyl]pyrimidin-4-yl]oxyethoxymethylphosphonic acid (C15H26N8O10P2)

Structural Information

Molecular Formula

SMILES

C(COC1=NC(=NC(=C1CC2=C(N=C(N=C2OCCOCP(=O)(O)O)N)N)N)N)OCP(=O)(O)O

InChI

InChI=1S/C15H26N8O10P2/c16-10-8(12(22-14(18)20-10)32-3-1-30-6-34(24,25)26)5-9-11(17)21-15(19)23-13(9)33-4-2-31-7-35(27,28)29/h1-7H2,(H2,24,25,26)(H2,27,28,29)(H4,16,18,20,22)(H4,17,19,21,23)

InChIKey

CRUYMSGNAKNQNM-UHFFFAOYSA-N

Compound name

2-[2,6-diamino-5-[[2,4-diamino-6-[2-(phosphonomethoxy)ethoxy]pyrimidin-5-yl]methyl]pyrimidin-4-yl]oxyethoxymethylphosphonic acid

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]+	541.13198	216.5
[M+Na]+	563.11392	220.7
[M-H]-	539.11742	207.8
[M+NH4]+	558.15852	215.5
[M+K]+	579.08786	211.9
[M+H-H2O]+	523.12196	198.9
[M+HCOO]-	585.12290	217.8
[M+CH3COO]-	599.13855	252.5
[M+Na-2H]-	561.09937	224.7
[M]+	540.12415	218.8
[M]-	540.12525	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.13198

216.5

[M+Na]+

563.11392

220.7

[M-H]-

539.11742

207.8

[M+NH4]+

558.15852

215.5

[M+K]+

579.08786

211.9

[M+H-H2O]+

523.12196

198.9

[M+HCOO]-

585.12290

217.8

[M+CH3COO]-

599.13855

252.5

[M+Na-2H]-

561.09937

224.7

[M]+

540.12415

218.8

[M]-

540.12525

218.8

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

2-[2,6-diamino-5-[[2,4-diamino-6-[2-(phosphonomethoxy)ethoxy]pyrimidin-5-yl]methyl]pyrimidin-4-yl]oxyethoxymethylphosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe