PubChemLite - Xdp(3-) (C10H14N4O12P2)

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)O)O)O)NC(=O)NC2=O

InChI

InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1

InChIKey

YMOPVQQBWLGDOD-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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]+	445.01561	186.8
[M+Na]+	466.99755	190.9
[M-H]-	443.00105	179.8
[M+NH4]+	462.04215	185.9
[M+K]+	482.97149	193.1
[M+H-H2O]+	427.00559	176.7
[M+HCOO]-	489.00653	188.8
[M+CH3COO]-	503.02218	213.5
[M+Na-2H]-	464.98300	179.2
[M]+	444.00778	177.9
[M]-	444.00888	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.01561

186.8

[M+Na]+

466.99755

190.9

[M-H]-

443.00105

179.8

[M+NH4]+

462.04215

185.9

[M+K]+

482.97149

193.1

[M+H-H2O]+

427.00559

176.7

[M+HCOO]-

489.00653

188.8

[M+CH3COO]-

503.02218

213.5

[M+Na-2H]-

464.98300

179.2

[M]+

444.00778

177.9

[M]-

444.00888

177.9

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

Xdp(3-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe