PubChemLite - Schembl4372325 (C10H15FN5O13P3)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F)O)N=C(NC2=O)N

InChI

InChI=1S/C10H15FN5O13P3/c11-4-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(4)17)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1

InChIKey

JLJLWXVCGGANRA-DXTOWSMRSA-N

Compound name

[[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-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]+	525.99358	199.9
[M+Na]+	547.97552	204.9
[M-H]-	523.97902	194.7
[M+NH4]+	543.02012	199.6
[M+K]+	563.94946	201.2
[M+H-H2O]+	507.98356	185.6
[M+HCOO]-	569.98450	202.2
[M+CH3COO]-	584.00015	233.1
[M+Na-2H]-	545.96097	192.6
[M]+	524.98575	190.0
[M]-	524.98685	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.99358

199.9

[M+Na]+

547.97552

204.9

[M-H]-

523.97902

194.7

[M+NH4]+

543.02012

199.6

[M+K]+

563.94946

201.2

[M+H-H2O]+

507.98356

185.6

[M+HCOO]-

569.98450

202.2

[M+CH3COO]-

584.00015

233.1

[M+Na-2H]-

545.96097

192.6

[M]+

524.98575

190.0

[M]-

524.98685

190.0

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

Schembl4372325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe