PubChemLite - Ole-hpmpa (C28H50N5O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCOCCOP(=O)(CO[C@@H](CN1C=NC2=C(N=CN=C21)N)CO)O

InChI

InChI=1S/C28H50N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37-18-19-39-40(35,36)24-38-25(21-34)20-33-23-32-26-27(29)30-22-31-28(26)33/h9-10,22-23,25,34H,2-8,11-21,24H2,1H3,(H,35,36)(H2,29,30,31)/b10-9-/t25-/m0/s1

InChIKey

KKMXIKINTWCHBQ-JRUKXMRZSA-N

Compound name

[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-[(Z)-heptadec-8-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]+	584.35713	246.8
[M+Na]+	606.33907	245.6
[M-H]-	582.34257	239.5
[M+NH4]+	601.38367	245.7
[M+K]+	622.31301	241.0
[M+H-H2O]+	566.34711	232.6
[M+HCOO]-	628.34805	262.4
[M+CH3COO]-	642.36370	255.1
[M+Na-2H]-	604.32452	241.8
[M]+	583.34930	257.3
[M]-	583.35040	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.35713

246.8

[M+Na]+

606.33907

245.6

[M-H]-

582.34257

239.5

[M+NH4]+

601.38367

245.7

[M+K]+

622.31301

241.0

[M+H-H2O]+

566.34711

232.6

[M+HCOO]-

628.34805

262.4

[M+CH3COO]-

642.36370

255.1

[M+Na-2H]-

604.32452

241.8

[M]+

583.34930

257.3

[M]-

583.35040

257.3

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

Ole-hpmpa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe