PubChemLite - Ddttp (C10H17N2O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

InChIKey

URGJWIFLBWJRMF-JGVFFNPUSA-N

Compound name

[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] 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]+	467.00163	185.7
[M+Na]+	488.98357	186.7
[M+NH4]+	484.02817	187.2
[M+K]+	504.95751	195.7
[M-H]-	464.98707	177.6
[M+Na-2H]-	486.96902	181.3
[M]+	465.99380	182.1
[M]-	465.99490	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.00163

185.7

[M+Na]+

488.98357

186.7

[M+NH4]+

484.02817

187.2

[M+K]+

504.95751

195.7

[M-H]-

464.98707

177.6

[M+Na-2H]-

486.96902

181.3

[M]+

465.99380

182.1

[M]-

465.99490

182.1

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

Ddttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe