PubChemLite - Dditp compound (C10H15N4O12P3)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C2N=CNC3=O

InChI

InChI=1S/C10H15N4O12P3/c15-10-8-9(11-4-12-10)14(5-13-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H,11,12,15)(H2,16,17,18)/t6-,7+/m0/s1

InChIKey

ZXZIQGYRHQJWSY-NKWVEPMBSA-N

Compound name

[hydroxy-[[(2S,5R)-5-(6-oxo-1H-purin-9-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]+	476.99721	190.5
[M+Na]+	498.97915	191.4
[M-H]-	474.98265	185.1
[M+NH4]+	494.02375	191.9
[M+K]+	514.95309	196.2
[M+H-H2O]+	458.98719	177.1
[M+HCOO]-	520.98813	212.8
[M+CH3COO]-	535.00378	219.6
[M+Na-2H]-	496.96460	177.7
[M]+	475.98938	192.8
[M]-	475.99048	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.99721

190.5

[M+Na]+

498.97915

191.4

[M-H]-

474.98265

185.1

[M+NH4]+

494.02375

191.9

[M+K]+

514.95309

196.2

[M+H-H2O]+

458.98719

177.1

[M+HCOO]-

520.98813

212.8

[M+CH3COO]-

535.00378

219.6

[M+Na-2H]-

496.96460

177.7

[M]+

475.98938

192.8

[M]-

475.99048

192.8

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

Dditp compound

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe