PubChemLite - [[(1r)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (C21H34N5O8P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C

InChI

InChI=1S/C21H34N5O8P/c1-14(8-26-10-25-15-16(22)23-9-24-17(15)26)32-13-35(29,33-11-30-18(27)20(2,3)4)34-12-31-19(28)21(5,6)7/h9-10,14H,8,11-13H2,1-7H3,(H2,22,23,24)/t14-/m1/s1

InChIKey

UUBRGVWIANAYQD-CQSZACIVSA-N

Compound name

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

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]+	516.22178	222.0
[M+Na]+	538.20372	224.9
[M-H]-	514.20722	220.2
[M+NH4]+	533.24832	225.3
[M+K]+	554.17766	226.8
[M+H-H2O]+	498.21176	211.3
[M+HCOO]-	560.21270	238.5
[M+CH3COO]-	574.22835	243.8
[M+Na-2H]-	536.18917	223.6
[M]+	515.21395	233.4
[M]-	515.21505	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.22178

222.0

[M+Na]+

538.20372

224.9

[M-H]-

514.20722

220.2

[M+NH4]+

533.24832

225.3

[M+K]+

554.17766

226.8

[M+H-H2O]+

498.21176

211.3

[M+HCOO]-

560.21270

238.5

[M+CH3COO]-

574.22835

243.8

[M+Na-2H]-

536.18917

223.6

[M]+

515.21395

233.4

[M]-

515.21505

233.4

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

[[(1r)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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