PubChemLite - Chembl59683 (C17H16ClFN4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)Cl)CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)F

InChI

InChI=1S/C17H16ClFN4O4S/c18-9-2-1-3-10(19)8(9)5-28-16-12-15(20-6-21-16)23(7-22-12)17-14(26)13(25)11(4-24)27-17/h1-3,6-7,11,13-14,17,24-26H,4-5H2/t11-,13-,14-,17-/m1/s1

InChIKey

AFCSRSLSUATDRN-LSCFUAHRSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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]+	427.06378	192.4
[M+Na]+	449.04572	204.6
[M-H]-	425.04922	195.9
[M+NH4]+	444.09032	200.8
[M+K]+	465.01966	198.1
[M+H-H2O]+	409.05376	184.9
[M+HCOO]-	471.05470	197.1
[M+CH3COO]-	485.07035	201.4
[M+Na-2H]-	447.03117	188.5
[M]+	426.05595	198.5
[M]-	426.05705	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.06378

192.4

[M+Na]+

449.04572

204.6

[M-H]-

425.04922

195.9

[M+NH4]+

444.09032

200.8

[M+K]+

465.01966

198.1

[M+H-H2O]+

409.05376

184.9

[M+HCOO]-

471.05470

197.1

[M+CH3COO]-

485.07035

201.4

[M+Na-2H]-

447.03117

188.5

[M]+

426.05595

198.5

[M]-

426.05705

198.5

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

Chembl59683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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