PubChemLite - Pradefovir (C17H19ClN5O4P)

Structural Information

Molecular Formula

SMILES

C1CO[P@@](=O)(O[C@@H]1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C(N=CN=C43)N

InChI

InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)/t14-,28+/m0/s1

InChIKey

GWNHAOBXDGOXRR-HJFSHJIFSA-N

Compound name

9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine

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]+	424.09358	194.9
[M+Na]+	446.07552	203.5
[M-H]-	422.07902	200.1
[M+NH4]+	441.12012	201.6
[M+K]+	462.04946	200.5
[M+H-H2O]+	406.08356	180.7
[M+HCOO]-	468.08450	210.9
[M+CH3COO]-	482.10015	203.5
[M+Na-2H]-	444.06097	195.3
[M]+	423.08575	199.3
[M]-	423.08685	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.09358

194.9

[M+Na]+

446.07552

203.5

[M-H]-

422.07902

200.1

[M+NH4]+

441.12012

201.6

[M+K]+

462.04946

200.5

[M+H-H2O]+

406.08356

180.7

[M+HCOO]-

468.08450

210.9

[M+CH3COO]-

482.10015

203.5

[M+Na-2H]-

444.06097

195.3

[M]+

423.08575

199.3

[M]-

423.08685

199.3

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

Pradefovir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe