PubChemLite - Oleyloxypropyl-cidofovir (C28H52N3O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCOCCCOP(=O)(CO[C@@H](CN1C=CC(=NC1=O)N)CO)O

InChI

InChI=1S/C28H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-36-21-17-22-38-39(34,35)25-37-26(24-32)23-31-19-18-27(29)30-28(31)33/h9-10,18-19,26,32H,2-8,11-17,20-25H2,1H3,(H,34,35)(H2,29,30,33)/b10-9-/t26-/m0/s1

InChIKey

WYKLDNPYMZQYNY-IMHHWWNFSA-N

Compound name

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[(Z)-heptadec-8-enoxy]propoxy]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]+	574.36158	225.8
[M+Na]+	596.34352	233.1
[M-H]-	572.34702	219.2
[M+NH4]+	591.38812	226.1
[M+K]+	612.31746	224.5
[M+H-H2O]+	556.35156	232.2
[M+HCOO]-	618.35250	239.3
[M+CH3COO]-	632.36815	254.4
[M+Na-2H]-	594.32897	209.9
[M]+	573.35375	220.8
[M]-	573.35485	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.36158

225.8

[M+Na]+

596.34352

233.1

[M-H]-

572.34702

219.2

[M+NH4]+

591.38812

226.1

[M+K]+

612.31746

224.5

[M+H-H2O]+

556.35156

232.2

[M+HCOO]-

618.35250

239.3

[M+CH3COO]-

632.36815

254.4

[M+Na-2H]-

594.32897

209.9

[M]+

573.35375

220.8

[M]-

573.35485

220.8

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

Oleyloxypropyl-cidofovir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe