PubChemLite - [(2r,3s,4r,5r)-5-(2-amino-6-oxo-1h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-ethoxycarbonyl-phosphinic acid (C13H18N5O9P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)P(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O

InChI

InChI=1S/C13H18N5O9P/c1-2-25-13(22)28(23,24)26-3-5-7(19)8(20)11(27-5)18-4-15-6-9(18)16-12(14)17-10(6)21/h4-5,7-8,11,19-20H,2-3H2,1H3,(H,23,24)(H3,14,16,17,21)/t5-,7-,8-,11-/m1/s1

InChIKey

MLOHEHQRAKHYLT-IOSLPCCCSA-N

Compound name

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxycarbonylphosphinic 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]+	420.09151	188.1
[M+Na]+	442.07345	194.1
[M-H]-	418.07695	186.6
[M+NH4]+	437.11805	193.0
[M+K]+	458.04739	194.3
[M+H-H2O]+	402.08149	178.7
[M+HCOO]-	464.08243	204.5
[M+CH3COO]-	478.09808	218.2
[M+Na-2H]-	440.05890	185.9
[M]+	419.08368	191.1
[M]-	419.08478	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.09151

188.1

[M+Na]+

442.07345

194.1

[M-H]-

418.07695

186.6

[M+NH4]+

437.11805

193.0

[M+K]+

458.04739

194.3

[M+H-H2O]+

402.08149

178.7

[M+HCOO]-

464.08243

204.5

[M+CH3COO]-

478.09808

218.2

[M+Na-2H]-

440.05890

185.9

[M]+

419.08368

191.1

[M]-

419.08478

191.1

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

[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-ethoxycarbonyl-phosphinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe