PubChemLite - Chembl225819 (C18H18F3N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(F)(F)F

InChI

InChI=1S/C18H18F3N5O4/c19-18(20,21)10-3-1-9(2-4-10)5-22-15-12-16(24-7-23-15)26(8-25-12)17-14(29)13(28)11(6-27)30-17/h1-4,7-8,11,13-14,17,27-29H,5-6H2,(H,22,23,24)/t11-,13-,14-,17-/m1/s1

InChIKey

SGEXQCXUFHPEJQ-LSCFUAHRSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[4-(trifluoromethyl)phenyl]methylamino]purin-9-yl]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]+	426.13838	193.9
[M+Na]+	448.12032	203.0
[M-H]-	424.12382	194.6
[M+NH4]+	443.16492	199.7
[M+K]+	464.09426	197.4
[M+H-H2O]+	408.12836	182.8
[M+HCOO]-	470.12930	204.3
[M+CH3COO]-	484.14495	201.3
[M+Na-2H]-	446.10577	193.8
[M]+	425.13055	192.1
[M]-	425.13165	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.13838

193.9

[M+Na]+

448.12032

203.0

[M-H]-

424.12382

194.6

[M+NH4]+

443.16492

199.7

[M+K]+

464.09426

197.4

[M+H-H2O]+

408.12836

182.8

[M+HCOO]-

470.12930

204.3

[M+CH3COO]-

484.14495

201.3

[M+Na-2H]-

446.10577

193.8

[M]+

425.13055

192.1

[M]-

425.13165

192.1

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

Chembl225819

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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