PubChemLite - Schembl5582398 (C10H16N5O11P3)

Structural Information

Molecular Formula

SMILES

C1[C@H](CO[C@H]1N2C=NC3=C(N=CN=C32)N)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C10H16N5O11P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-6(2-23-7)24-5-27(16,17)25-29(21,22)26-28(18,19)20/h3-4,6-7H,1-2,5H2,(H,16,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/t6-,7-/m1/s1

InChIKey

UYNWPAZUBZQZPU-RNFRBKRXSA-N

Compound name

[(3R,5R)-5-(6-aminopurin-9-yl)oxolan-3-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

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]+	476.01320	191.0
[M+Na]+	497.99514	191.5
[M-H]-	473.99864	186.4
[M+NH4]+	493.03974	192.7
[M+K]+	513.96908	196.6
[M+H-H2O]+	458.00318	177.2
[M+HCOO]-	520.00412	214.9
[M+CH3COO]-	534.01977	224.9
[M+Na-2H]-	495.98059	183.5
[M]+	475.00537	192.7
[M]-	475.00647	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.01320

191.0

[M+Na]+

497.99514

191.5

[M-H]-

473.99864

186.4

[M+NH4]+

493.03974

192.7

[M+K]+

513.96908

196.6

[M+H-H2O]+

458.00318

177.2

[M+HCOO]-

520.00412

214.9

[M+CH3COO]-

534.01977

224.9

[M+Na-2H]-

495.98059

183.5

[M]+

475.00537

192.7

[M]-

475.00647

192.7

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

Schembl5582398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe