PubChemLite - Chembl270066 (C10H14N5O11P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H14N5O11P3/c11-9-8-10(13-3-12-9)15(4-14-8)6-1-2-7(24-6)23-5-27(16,17)25-29(21,22)26-28(18,19)20/h1-4,6-7H,5H2,(H,16,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/t6-,7+/m1/s1

InChIKey

SQEYXKDKELYPOZ-RQJHMYQMSA-N

Compound name

[(2R,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-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]+	473.99754	191.0
[M+Na]+	495.97948	192.4
[M-H]-	471.98298	186.9
[M+NH4]+	491.02408	192.8
[M+K]+	511.95342	197.3
[M+H-H2O]+	455.98752	177.0
[M+HCOO]-	517.98846	216.2
[M+CH3COO]-	532.00411	224.5
[M+Na-2H]-	493.96493	182.7
[M]+	472.98971	193.8
[M]-	472.99081	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.99754

191.0

[M+Na]+

495.97948

192.4

[M-H]-

471.98298

186.9

[M+NH4]+

491.02408

192.8

[M+K]+

511.95342

197.3

[M+H-H2O]+

455.98752

177.0

[M+HCOO]-

517.98846

216.2

[M+CH3COO]-

532.00411

224.5

[M+Na-2H]-

493.96493

182.7

[M]+

472.98971

193.8

[M]-

472.99081

193.8

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

Chembl270066

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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