PubChemLite - Chembl89854 (C11H16N5O10P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11H16N5O10P3/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-2-8(3-7)24-6-27(17,18)25-29(22,23)26-28(19,20)21/h1-2,4-5,7-8H,3,6H2,(H,17,18)(H,22,23)(H2,12,13,14)(H2,19,20,21)/t7-,8+/m0/s1

InChIKey

VUGGRZMGKXPUEU-JGVFFNPUSA-N

Compound name

[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-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]+	472.01830	191.1
[M+Na]+	494.00024	192.4
[M-H]-	470.00374	186.3
[M+NH4]+	489.04484	194.5
[M+K]+	509.97418	195.7
[M+H-H2O]+	454.00828	177.0
[M+HCOO]-	516.00922	216.8
[M+CH3COO]-	530.02487	224.3
[M+Na-2H]-	491.98569	194.3
[M]+	471.01047	192.7
[M]-	471.01157	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.01830

191.1

[M+Na]+

494.00024

192.4

[M-H]-

470.00374

186.3

[M+NH4]+

489.04484

194.5

[M+K]+

509.97418

195.7

[M+H-H2O]+

454.00828

177.0

[M+HCOO]-

516.00922

216.8

[M+CH3COO]-

530.02487

224.3

[M+Na-2H]-

491.98569

194.3

[M]+

471.01047

192.7

[M]-

471.01157

192.7

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

Chembl89854

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe