PubChemLite - Chembl389929 (C17H17Cl2N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1Cl)Cl)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C17H17Cl2N5O4/c18-9-2-1-8(10(19)3-9)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5H2,(H,20,21,22)/t11-,13-,14-,17-/m1/s1

InChIKey

AZANWIPPJBCRNE-LSCFUAHRSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)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]+	426.07305	193.9
[M+Na]+	448.05499	204.5
[M-H]-	424.05849	197.5
[M+NH4]+	443.09959	201.3
[M+K]+	464.02893	198.2
[M+H-H2O]+	408.06303	185.1
[M+HCOO]-	470.06397	199.4
[M+CH3COO]-	484.07962	202.2
[M+Na-2H]-	446.04044	192.5
[M]+	425.06522	198.7
[M]-	425.06632	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.07305

193.9

[M+Na]+

448.05499

204.5

[M-H]-

424.05849

197.5

[M+NH4]+

443.09959

201.3

[M+K]+

464.02893

198.2

[M+H-H2O]+

408.06303

185.1

[M+HCOO]-

470.06397

199.4

[M+CH3COO]-

484.07962

202.2

[M+Na-2H]-

446.04044

192.5

[M]+

425.06522

198.7

[M]-

425.06632

198.7

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

Chembl389929

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe