PubChemLite - Hexadecyl-cidofovir (C24H46N3O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOP(=O)(CO[C@@H](CN1C=CC(=NC1=O)N)CO)O

InChI

InChI=1S/C24H46N3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-33-34(30,31)21-32-22(20-28)19-27-17-16-23(25)26-24(27)29/h16-17,22,28H,2-15,18-21H2,1H3,(H,30,31)(H2,25,26,29)/t22-/m0/s1

InChIKey

JRMAWDCFYARQNA-QFIPXVFZSA-N

Compound name

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-hexadecoxyphosphinic 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]+	504.31968	229.2
[M+Na]+	526.30162	228.8
[M-H]-	502.30512	223.3
[M+NH4]+	521.34622	210.4
[M+K]+	542.27556	224.9
[M+H-H2O]+	486.30966	216.4
[M+HCOO]-	548.31060	225.3
[M+CH3COO]-	562.32625	242.3
[M+Na-2H]-	524.28707	223.7
[M]+	503.31185	237.5
[M]-	503.31295	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.31968

229.2

[M+Na]+

526.30162

228.8

[M-H]-

502.30512

223.3

[M+NH4]+

521.34622

210.4

[M+K]+

542.27556

224.9

[M+H-H2O]+

486.30966

216.4

[M+HCOO]-

548.31060

225.3

[M+CH3COO]-

562.32625

242.3

[M+Na-2H]-

524.28707

223.7

[M]+

503.31185

237.5

[M]-

503.31295

237.5

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

Hexadecyl-cidofovir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe