PubChemLite - Brincidofovir (C27H52N3O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32)/t25-/m0/s1

InChIKey

WXJFKKQWPMNTIM-VWLOTQADSA-N

Compound name

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)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]+	562.36158	224.6
[M+Na]+	584.34352	231.5
[M-H]-	560.34702	217.6
[M+NH4]+	579.38812	224.6
[M+K]+	600.31746	222.9
[M+H-H2O]+	544.35156	229.2
[M+HCOO]-	606.35250	237.7
[M+CH3COO]-	620.36815	252.9
[M+Na-2H]-	582.32897	236.4
[M]+	561.35375	219.8
[M]-	561.35485	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.36158

224.6

[M+Na]+

584.34352

231.5

[M-H]-

560.34702

217.6

[M+NH4]+

579.38812

224.6

[M+K]+

600.31746

222.9

[M+H-H2O]+

544.35156

229.2

[M+HCOO]-

606.35250

237.7

[M+CH3COO]-

620.36815

252.9

[M+Na-2H]-

582.32897

236.4

[M]+

561.35375

219.8

[M]-

561.35485

219.8

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

Brincidofovir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe