PubChemLite - 1-o-octadecyloxyethyl-2-pmeg (C28H52N5O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCN1C=NC2=C1N=C(NC2=O)N)O

InChI

InChI=1S/C28H52N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-37-21-22-39-40(35,36)24-38-20-18-33-23-30-25-26(33)31-28(29)32-27(25)34/h23H,2-22,24H2,1H3,(H,35,36)(H3,29,31,32,34)

InChIKey

BZFPECNAHMLADV-UHFFFAOYSA-N

Compound name

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)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]+	586.37282	247.3
[M+Na]+	608.35476	247.1
[M-H]-	584.35826	240.2
[M+NH4]+	603.39936	246.5
[M+K]+	624.32870	241.9
[M+H-H2O]+	568.36280	233.1
[M+HCOO]-	630.36374	263.8
[M+CH3COO]-	644.37939	256.4
[M+Na-2H]-	606.34021	242.6
[M]+	585.36499	258.9
[M]-	585.36609	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.37282

247.3

[M+Na]+

608.35476

247.1

[M-H]-

584.35826

240.2

[M+NH4]+

603.39936

246.5

[M+K]+

624.32870

241.9

[M+H-H2O]+

568.36280

233.1

[M+HCOO]-

630.36374

263.8

[M+CH3COO]-

644.37939

256.4

[M+Na-2H]-

606.34021

242.6

[M]+

585.36499

258.9

[M]-

585.36609

258.9

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

1-o-octadecyloxyethyl-2-pmeg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe