PubChemLite - Chembl318394 (C18H17ClF6N5O4PS)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N)Cl

InChI

InChI=1S/C18H17ClF6N5O4PS/c19-11-1-3-12(4-2-11)36-15-13-14(28-16(26)29-15)30(9-27-13)5-6-32-10-35(31,33-7-17(20,21)22)34-8-18(23,24)25/h1-4,9H,5-8,10H2,(H2,26,28,29)

InChIKey

PKNFKJVOVHVDOW-UHFFFAOYSA-N

Compound name

9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-chlorophenyl)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]+	580.04042	219.2
[M+Na]+	602.02236	228.5
[M-H]-	578.02586	213.9
[M+NH4]+	597.06696	221.9
[M+K]+	617.99630	222.0
[M+H-H2O]+	562.03040	203.0
[M+HCOO]-	624.03134	224.8
[M+CH3COO]-	638.04699	247.6
[M+Na-2H]-	600.00781	218.9
[M]+	579.03259	223.2
[M]-	579.03369	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.04042

219.2

[M+Na]+

602.02236

228.5

[M-H]-

578.02586

213.9

[M+NH4]+

597.06696

221.9

[M+K]+

617.99630

222.0

[M+H-H2O]+

562.03040

203.0

[M+HCOO]-

624.03134

224.8

[M+CH3COO]-

638.04699

247.6

[M+Na-2H]-

600.00781

218.9

[M]+

579.03259

223.2

[M]-

579.03369

223.2

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

Chembl318394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe