PubChemLite - Hexadecyloxypropyl-cyclic cidofovir (C27H50N3O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOCCCOP1(=O)CO[C@H](CO1)CN2C=CC(=NC2=O)N

InChI

InChI=1S/C27H50N3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-33-20-16-21-35-37(32)24-34-25(23-36-37)22-30-18-17-26(28)29-27(30)31/h17-18,25H,2-16,19-24H2,1H3,(H2,28,29,31)/t25-,37?/m0/s1

InChIKey

SLYMJSGMJWGMJB-OAWRCXNGSA-N

Compound name

4-amino-1-[[(5S)-2-(3-hexadecoxypropoxy)-2-oxo-1,4,2lambda5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one

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]+	544.35103	240.5
[M+Na]+	566.33297	239.9
[M-H]-	542.33647	240.8
[M+NH4]+	561.37757	241.6
[M+K]+	582.30691	238.2
[M+H-H2O]+	526.34101	225.8
[M+HCOO]-	588.34195	258.2
[M+CH3COO]-	602.35760	252.7
[M+Na-2H]-	564.31842	235.5
[M]+	543.34320	249.5
[M]-	543.34430	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.35103

240.5

[M+Na]+

566.33297

239.9

[M-H]-

542.33647

240.8

[M+NH4]+

561.37757

241.6

[M+K]+

582.30691

238.2

[M+H-H2O]+

526.34101

225.8

[M+HCOO]-

588.34195

258.2

[M+CH3COO]-

602.35760

252.7

[M+Na-2H]-

564.31842

235.5

[M]+

543.34320

249.5

[M]-

543.34430

249.5

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

Hexadecyloxypropyl-cyclic cidofovir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe