PubChemLite - Schembl6714480 (C9H15FN3O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H]([C@@H]1O)N2C=C(C(=NC2=O)N)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C9H15FN3O13P3/c10-5-2-13(9(15)12-7(5)11)8-6(14)1-4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4,6,8,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t4-,6+,8+/m0/s1

InChIKey

HHELLXUZYRJDET-CVTKMRTPSA-N

Compound name

[[(2S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-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]+	485.98744	191.6
[M+Na]+	507.96938	196.3
[M-H]-	483.97288	188.7
[M+NH4]+	503.01398	191.9
[M+K]+	523.94332	190.9
[M+H-H2O]+	467.97742	178.2
[M+HCOO]-	529.97836	194.8
[M+CH3COO]-	543.99401	226.9
[M+Na-2H]-	505.95483	195.1
[M]+	484.97961	181.7
[M]-	484.98071	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.98744

191.6

[M+Na]+

507.96938

196.3

[M-H]-

483.97288

188.7

[M+NH4]+

503.01398

191.9

[M+K]+

523.94332

190.9

[M+H-H2O]+

467.97742

178.2

[M+HCOO]-

529.97836

194.8

[M+CH3COO]-

543.99401

226.9

[M+Na-2H]-

505.95483

195.1

[M]+

484.97961

181.7

[M]-

484.98071

181.7

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

Schembl6714480

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe