PubChemLite - Schembl23256802 (C15H22N5O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H22N5O6P/c1-10(4-20-8-19-13-14(16)17-7-18-15(13)20)24-9-27(22)25-5-11(6-26-27)3-12(21)23-2/h7-8,10-11H,3-6,9H2,1-2H3,(H2,16,17,18)/t10-,11?,27?/m1/s1

InChIKey

XZVQYJHDLYSAPB-DCJGJJRTSA-N

Compound name

methyl 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]+	400.13805	190.1
[M+Na]+	422.11999	196.0
[M-H]-	398.12349	192.1
[M+NH4]+	417.16459	197.0
[M+K]+	438.09393	197.1
[M+H-H2O]+	382.12803	177.6
[M+HCOO]-	444.12897	209.0
[M+CH3COO]-	458.14462	221.8
[M+Na-2H]-	420.10544	189.6
[M]+	399.13022	195.2
[M]-	399.13132	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.13805

190.1

[M+Na]+

422.11999

196.0

[M-H]-

398.12349

192.1

[M+NH4]+

417.16459

197.0

[M+K]+

438.09393

197.1

[M+H-H2O]+

382.12803

177.6

[M+HCOO]-

444.12897

209.0

[M+CH3COO]-

458.14462

221.8

[M+Na-2H]-

420.10544

189.6

[M]+

399.13022

195.2

[M]-

399.13132

195.2

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

Schembl23256802

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe