PubChemLite - Chembl322486 (C19H20F6N5O5PS)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N

InChI

InChI=1S/C19H20F6N5O5PS/c1-32-12-4-2-3-5-13(12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29)

InChIKey

MUIJRVZPHRTYCW-UHFFFAOYSA-N

Compound name

9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(2-methoxyphenyl)sulfanylpurin-2-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]+	576.08998	224.5
[M+Na]+	598.07192	232.2
[M-H]-	574.07542	218.7
[M+NH4]+	593.11652	226.1
[M+K]+	614.04586	227.3
[M+H-H2O]+	558.07996	207.7
[M+HCOO]-	620.08090	234.2
[M+CH3COO]-	634.09655	249.3
[M+Na-2H]-	596.05737	224.2
[M]+	575.08215	227.8
[M]-	575.08325	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.08998

224.5

[M+Na]+

598.07192

232.2

[M-H]-

574.07542

218.7

[M+NH4]+

593.11652

226.1

[M+K]+

614.04586

227.3

[M+H-H2O]+

558.07996

207.7

[M+HCOO]-

620.08090

234.2

[M+CH3COO]-

634.09655

249.3

[M+Na-2H]-

596.05737

224.2

[M]+

575.08215

227.8

[M]-

575.08325

227.8

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

Chembl322486

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe