PubChemLite - Chembl5073369 (C28H45F3N5O5P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)OCCCOCCCCCCCCCCCCCC#CC(F)(F)F

InChI

InChI=1S/C28H45F3N5O5P/c1-24(20-36-22-35-25-26(32)33-21-34-27(25)36)40-23-42(37,38)41-19-15-18-39-17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-28(29,30)31/h21-22,24H,2-12,14-15,17-20,23H2,1H3,(H,37,38)(H2,32,33,34)/t24-/m1/s1

InChIKey

ZENQQJYMKBMNBC-XMMPIXPASA-N

Compound name

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadec-14-ynoxy)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]+	620.31832	233.9
[M+Na]+	642.30026	235.1
[M-H]-	618.30376	222.4
[M+NH4]+	637.34486	231.3
[M+K]+	658.27420	230.3
[M+H-H2O]+	602.30830	211.9
[M+HCOO]-	664.30924	240.9
[M+CH3COO]-	678.32489	261.2
[M+Na-2H]-	640.28571	228.8
[M]+	619.31049	234.1
[M]-	619.31159	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.31832

233.9

[M+Na]+

642.30026

235.1

[M-H]-

618.30376

222.4

[M+NH4]+

637.34486

231.3

[M+K]+

658.27420

230.3

[M+H-H2O]+

602.30830

211.9

[M+HCOO]-

664.30924

240.9

[M+CH3COO]-

678.32489

261.2

[M+Na-2H]-

640.28571

228.8

[M]+

619.31049

234.1

[M]-

619.31159

234.1

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

Chembl5073369

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe