PubChemLite - Chembl5090989 (C29H51F3N5O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H51F3N5O4P/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,2-21,24H2,1H3,(H,38,39)(H2,33,34,35)/t25-/m1/s1

InChIKey

FRFNDORMIQQOQJ-RUZDIDTESA-N

Compound name

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(20,20,20-trifluoroicosoxy)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]+	622.37038	259.3
[M+Na]+	644.35232	258.9
[M-H]-	620.35582	249.5
[M+NH4]+	639.39692	257.7
[M+K]+	660.32626	253.1
[M+H-H2O]+	604.36036	242.8
[M+HCOO]-	666.36130	270.7
[M+CH3COO]-	680.37695	264.7
[M+Na-2H]-	642.33777	253.1
[M]+	621.36255	266.2
[M]-	621.36365	266.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.37038

259.3

[M+Na]+

644.35232

258.9

[M-H]-

620.35582

249.5

[M+NH4]+

639.39692

257.7

[M+K]+

660.32626

253.1

[M+H-H2O]+

604.36036

242.8

[M+HCOO]-

666.36130

270.7

[M+CH3COO]-

680.37695

264.7

[M+Na-2H]-

642.33777

253.1

[M]+

621.36255

266.2

[M]-

621.36365

266.2

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

Chembl5090989

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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