PubChemLite - Ole-ppmg (C29H52N5O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCOCCOP(=O)(CCCOCN1C=NC2=C1N=C(NC2=O)N)O

InChI

InChI=1S/C29H52N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-21-22-40-41(36,37)23-18-20-39-25-34-24-31-26-27(34)32-29(30)33-28(26)35/h9-10,24H,2-8,11-23,25H2,1H3,(H,36,37)(H3,30,32,33,35)/b10-9-

InChIKey

BDMUAKPKZPTVAU-KTKRTIGZSA-N

Compound name

3-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl-[2-[(Z)-octadec-9-enoxy]ethoxy]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]+	598.37282	250.7
[M+Na]+	620.35476	250.4
[M-H]-	596.35826	243.4
[M+NH4]+	615.39936	249.3
[M+K]+	636.32870	244.4
[M+H-H2O]+	580.36280	236.4
[M+HCOO]-	642.36374	267.0
[M+CH3COO]-	656.37939	257.9
[M+Na-2H]-	618.34021	245.5
[M]+	597.36499	261.8
[M]-	597.36609	261.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.37282

250.7

[M+Na]+

620.35476

250.4

[M-H]-

596.35826

243.4

[M+NH4]+

615.39936

249.3

[M+K]+

636.32870

244.4

[M+H-H2O]+

580.36280

236.4

[M+HCOO]-

642.36374

267.0

[M+CH3COO]-

656.37939

257.9

[M+Na-2H]-

618.34021

245.5

[M]+

597.36499

261.8

[M]-

597.36609

261.8

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

Ole-ppmg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe