PubChemLite - Chembl106367 (C19H20F6N5O4PS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N

InChI

InChI=1S/C19H20F6N5O4PS/c1-12-2-4-13(5-3-12)36-16-14-15(28-17(26)29-16)30(10-27-14)6-7-32-11-35(31,33-8-18(20,21)22)34-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29)

InChIKey

MLTGQORAGLMRLR-UHFFFAOYSA-N

Compound name

9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-methylphenyl)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]+	560.09505	222.9
[M+Na]+	582.07699	231.0
[M-H]-	558.08049	217.1
[M+NH4]+	577.12159	225.2
[M+K]+	598.05093	225.4
[M+H-H2O]+	542.08503	206.1
[M+HCOO]-	604.08597	232.4
[M+CH3COO]-	618.10162	247.3
[M+Na-2H]-	580.06244	221.9
[M]+	559.08722	224.9
[M]-	559.08832	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.09505

222.9

[M+Na]+

582.07699

231.0

[M-H]-

558.08049

217.1

[M+NH4]+

577.12159

225.2

[M+K]+

598.05093

225.4

[M+H-H2O]+

542.08503

206.1

[M+HCOO]-

604.08597

232.4

[M+CH3COO]-

618.10162

247.3

[M+Na-2H]-

580.06244

221.9

[M]+

559.08722

224.9

[M]-

559.08832

224.9

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

Chembl106367

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe