PubChemLite - Isopropyl 2-[2-[[(1r)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]acetate (C17H26N5O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H26N5O6P/c1-11(2)28-14(23)4-13-6-26-29(24,27-7-13)10-25-12(3)5-22-9-21-15-16(18)19-8-20-17(15)22/h8-9,11-13H,4-7,10H2,1-3H3,(H2,18,19,20)/t12-,13?,29?/m1/s1

InChIKey

KEGZLDITYPRYKJ-QNJPGGJESA-N

Compound name

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

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]+	428.16936	199.1
[M+Na]+	450.15130	203.9
[M-H]-	426.15480	200.9
[M+NH4]+	445.19590	204.8
[M+K]+	466.12524	205.2
[M+H-H2O]+	410.15934	186.6
[M+HCOO]-	472.16028	216.4
[M+CH3COO]-	486.17593	228.6
[M+Na-2H]-	448.13675	196.7
[M]+	427.16153	204.4
[M]-	427.16263	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.16936

199.1

[M+Na]+

450.15130

203.9

[M-H]-

426.15480

200.9

[M+NH4]+

445.19590

204.8

[M+K]+

466.12524

205.2

[M+H-H2O]+

410.15934

186.6

[M+HCOO]-

472.16028

216.4

[M+CH3COO]-

486.17593

228.6

[M+Na-2H]-

448.13675

196.7

[M]+

427.16153

204.4

[M]-

427.16263

204.4

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

Isopropyl 2-[2-[[(1r)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe