PubChemLite - Chembl418496 (C17H17FN4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)F

InChI

InChI=1S/C17H17FN4O4S/c18-10-3-1-9(2-4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1

InChIKey

CBQDRESFZVYMJZ-LSCFUAHRSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(4-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]+	393.10274	186.1
[M+Na]+	415.08468	197.1
[M-H]-	391.08818	189.3
[M+NH4]+	410.12928	194.7
[M+K]+	431.05862	191.5
[M+H-H2O]+	375.09272	178.1
[M+HCOO]-	437.09366	195.5
[M+CH3COO]-	451.10931	195.2
[M+Na-2H]-	413.07013	183.2
[M]+	392.09491	189.9
[M]-	392.09601	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.10274

186.1

[M+Na]+

415.08468

197.1

[M-H]-

391.08818

189.3

[M+NH4]+

410.12928

194.7

[M+K]+

431.05862

191.5

[M+H-H2O]+

375.09272

178.1

[M+HCOO]-

437.09366

195.5

[M+CH3COO]-

451.10931

195.2

[M+Na-2H]-

413.07013

183.2

[M]+

392.09491

189.9

[M]-

392.09601

189.9

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

Chembl418496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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