PubChemLite - Tenofovir exalidex (C28H52N5O5P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOCCCOP(=O)(CO[C@H](C)CN1C=NC2=C(N=CN=C21)N)O

InChI

InChI=1S/C28H52N5O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-19-17-20-38-39(34,35)24-37-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25H,3-21,24H2,1-2H3,(H,34,35)(H2,29,30,31)/t25-/m1/s1

InChIKey

SCTJKHUUZLXJIP-RUZDIDTESA-N

Compound name

[(2R)-1-(6-aminopurin-9-yl)propan-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]+	570.37788	247.0
[M+Na]+	592.35982	246.3
[M-H]-	568.36332	240.9
[M+NH4]+	587.40442	247.4
[M+K]+	608.33376	242.1
[M+H-H2O]+	552.36786	232.6
[M+HCOO]-	614.36880	263.7
[M+CH3COO]-	628.38445	256.5
[M+Na-2H]-	590.34527	241.8
[M]+	569.37005	258.9
[M]-	569.37115	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.37788

247.0

[M+Na]+

592.35982

246.3

[M-H]-

568.36332

240.9

[M+NH4]+

587.40442

247.4

[M+K]+

608.33376

242.1

[M+H-H2O]+

552.36786

232.6

[M+HCOO]-

614.36880

263.7

[M+CH3COO]-

628.38445

256.5

[M+Na-2H]-

590.34527

241.8

[M]+

569.37005

258.9

[M]-

569.37115

258.9

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

Tenofovir exalidex

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe