PubChemLite - Chembl5069441 (C29H47F3N5O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H47F3N5O4P/c1-25(21-37-23-36-26-27(33)34-22-35-28(26)37)40-24-42(38,39)41-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-29(30,31)32/h22-23,25H,2-16,18,20-21,24H2,1H3,(H,38,39)(H2,33,34,35)/t25-/m1/s1

InChIKey

PVNPQPNVPQZJTA-RUZDIDTESA-N

Compound name

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(20,20,20-trifluoroicos-18-ynoxy)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]+	618.33908	237.0
[M+Na]+	640.32102	238.2
[M-H]-	616.32452	225.3
[M+NH4]+	635.36562	234.6
[M+K]+	656.29496	232.3
[M+H-H2O]+	600.32906	214.9
[M+HCOO]-	662.33000	243.5
[M+CH3COO]-	676.34565	261.9
[M+Na-2H]-	638.30647	231.0
[M]+	617.33125	236.3
[M]-	617.33235	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.33908

237.0

[M+Na]+

640.32102

238.2

[M-H]-

616.32452

225.3

[M+NH4]+

635.36562

234.6

[M+K]+

656.29496

232.3

[M+H-H2O]+

600.32906

214.9

[M+HCOO]-

662.33000

243.5

[M+CH3COO]-

676.34565

261.9

[M+Na-2H]-

638.30647

231.0

[M]+

617.33125

236.3

[M]-

617.33235

236.3

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

Chembl5069441

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe