PubChemLite - Chembl447541 (C17H18FN5O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)F

InChI

InChI=1S/C17H18FN5O4/c18-10-4-2-1-3-9(10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1

InChIKey

ATKZJNQAGIWLJE-LSCFUAHRSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(2-fluorophenyl)methylamino]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]+	376.14156	183.1
[M+Na]+	398.12350	192.3
[M-H]-	374.12700	186.2
[M+NH4]+	393.16810	190.9
[M+K]+	414.09744	187.1
[M+H-H2O]+	358.13154	173.1
[M+HCOO]-	420.13248	197.6
[M+CH3COO]-	434.14813	191.9
[M+Na-2H]-	396.10895	183.3
[M]+	375.13373	183.6
[M]-	375.13483	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.14156

183.1

[M+Na]+

398.12350

192.3

[M-H]-

374.12700

186.2

[M+NH4]+

393.16810

190.9

[M+K]+

414.09744

187.1

[M+H-H2O]+

358.13154

173.1

[M+HCOO]-

420.13248

197.6

[M+CH3COO]-

434.14813

191.9

[M+Na-2H]-

396.10895

183.3

[M]+

375.13373

183.6

[M]-

375.13483

183.6

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

Chembl447541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe