PubChemLite - Chembl5080846 (C28H48N5O5P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H48N5O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-19-17-20-38-39(34,35)24-37-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h1,22-23,25H,4-21,24H2,2H3,(H,34,35)(H2,29,30,31)/t25-/m1/s1

InChIKey

CRUTYLIWSTWAIE-RUZDIDTESA-N

Compound name

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadec-15-ynoxypropoxy)phosphinic 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]+	566.34658	226.9
[M+Na]+	588.32852	228.1
[M-H]-	564.33202	218.7
[M+NH4]+	583.37312	226.3
[M+K]+	604.30246	223.3
[M+H-H2O]+	548.33656	206.6
[M+HCOO]-	610.33750	238.0
[M+CH3COO]-	624.35315	255.2
[M+Na-2H]-	586.31397	221.8
[M]+	565.33875	230.8
[M]-	565.33985	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.34658

226.9

[M+Na]+

588.32852

228.1

[M-H]-

564.33202

218.7

[M+NH4]+

583.37312

226.3

[M+K]+

604.30246

223.3

[M+H-H2O]+

548.33656

206.6

[M+HCOO]-

610.33750

238.0

[M+CH3COO]-

624.35315

255.2

[M+Na-2H]-

586.31397

221.8

[M]+

565.33875

230.8

[M]-

565.33985

230.8

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

Chembl5080846

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe