PubChemLite - Schembl25262894 (C10H16N5O12P3)

Structural Information

Molecular Formula

SMILES

COP(=O)(OC1C(CC(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C10H16N5O12P3/c1-23-30(22,27-29(20,21)26-28(17,18)19)25-10-5(16)2-6(24-10)15-4-14-7-8(11)12-3-13-9(7)15/h3-6,10,16H,2H2,1H3,(H,20,21)(H2,11,12,13)(H2,17,18,19)

InChIKey

WQSWZEISUWPWGM-UHFFFAOYSA-N

Compound name

[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl 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]+	492.00810	195.4
[M+Na]+	513.99004	200.5
[M+NH4]+	509.03464	196.3
[M+K]+	529.96398	199.0
[M-H]-	489.99354	189.8
[M+Na-2H]-	511.97549	191.5
[M]+	491.00027	194.0
[M]-	491.00137	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.00810

195.4

[M+Na]+

513.99004

200.5

[M+NH4]+

509.03464

196.3

[M+K]+

529.96398

199.0

[M-H]-

489.99354

189.8

[M+Na-2H]-

511.97549

191.5

[M]+

491.00027

194.0

[M]-

491.00137

194.0

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

Schembl25262894

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe