PubChemLite - Schembl23256793 (C18H28N5O6P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP3(=O)OCC(CO3)CCC(=O)OC(C)C

InChI

InChI=1S/C18H28N5O6P/c1-12(2)29-15(24)5-4-14-7-27-30(25,28-8-14)11-26-13(3)6-23-10-22-16-17(19)20-9-21-18(16)23/h9-10,12-14H,4-8,11H2,1-3H3,(H2,19,20,21)/t13-,14?,30?/m1/s1

InChIKey

KUMLJWBODDGKCA-AXWDYBKVSA-N

Compound name

propan-2-yl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]propanoate

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]+	442.18501	203.6
[M+Na]+	464.16695	207.9
[M-H]-	440.17045	205.2
[M+NH4]+	459.21155	208.6
[M+K]+	480.14089	209.0
[M+H-H2O]+	424.17499	190.9
[M+HCOO]-	486.17593	220.5
[M+CH3COO]-	500.19158	231.4
[M+Na-2H]-	462.15240	200.7
[M]+	441.17718	209.1
[M]-	441.17828	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.18501

203.6

[M+Na]+

464.16695

207.9

[M-H]-

440.17045

205.2

[M+NH4]+

459.21155

208.6

[M+K]+

480.14089

209.0

[M+H-H2O]+

424.17499

190.9

[M+HCOO]-

486.17593

220.5

[M+CH3COO]-

500.19158

231.4

[M+Na-2H]-

462.15240

200.7

[M]+

441.17718

209.1

[M]-

441.17828

209.1

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

Schembl23256793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe