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	194.4
[M+Na]+	513.99004	199.7
[M-H]-	489.99354	188.9
[M+NH4]+	509.03464	194.0
[M+K]+	529.96398	195.4
[M+H-H2O]+	473.99808	179.4
[M+HCOO]-	535.99902	196.8
[M+CH3COO]-	550.01467	228.8
[M+Na-2H]-	511.97549	186.1
[M]+	491.00027	184.9
[M]-	491.00137	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.00810

194.4

[M+Na]+

513.99004

199.7

[M-H]-

489.99354

188.9

[M+NH4]+

509.03464

194.0

[M+K]+

529.96398

195.4

[M+H-H2O]+

473.99808

179.4

[M+HCOO]-

535.99902

196.8

[M+CH3COO]-

550.01467

228.8

[M+Na-2H]-

511.97549

186.1

[M]+

491.00027

184.9

[M]-

491.00137

184.9

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

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