PubChemLite - Chembl2263380 (C18H17ClN6O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C#N)Cl)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C18H17ClN6O4/c19-11-3-9(4-20)1-2-10(11)5-21-16-13-17(23-7-22-16)25(8-24-13)18-15(28)14(27)12(6-26)29-18/h1-3,7-8,12,14-15,18,26-28H,5-6H2,(H,21,22,23)/t12-,14-,15-,18-/m1/s1

InChIKey

GMEPWUIMDNYADA-SCFUHWHPSA-N

Compound name

3-chloro-4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzonitrile

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]+	417.10726	192.1
[M+Na]+	439.08920	203.1
[M-H]-	415.09270	193.1
[M+NH4]+	434.13380	197.5
[M+K]+	455.06314	195.7
[M+H-H2O]+	399.09724	175.7
[M+HCOO]-	461.09818	199.2
[M+CH3COO]-	475.11383	198.5
[M+Na-2H]-	437.07465	190.5
[M]+	416.09943	189.7
[M]-	416.10053	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.10726

192.1

[M+Na]+

439.08920

203.1

[M-H]-

415.09270

193.1

[M+NH4]+

434.13380

197.5

[M+K]+

455.06314

195.7

[M+H-H2O]+

399.09724

175.7

[M+HCOO]-

461.09818

199.2

[M+CH3COO]-

475.11383

198.5

[M+Na-2H]-

437.07465

190.5

[M]+

416.09943

189.7

[M]-

416.10053

189.7

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

Chembl2263380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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