PubChemLite - (2r,3r,4s,5r)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (C17H18Cl2N6O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CNC2=NC3=C(N=CN=C3N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)Cl)Cl

InChI

InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1

InChIKey

VBJKVZXRYLCYGQ-XNIJJKJLSA-N

Compound name

(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-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]+	441.08394	198.8
[M+Na]+	463.06588	209.2
[M-H]-	439.06938	202.4
[M+NH4]+	458.11048	205.3
[M+K]+	479.03982	202.9
[M+H-H2O]+	423.07392	190.3
[M+HCOO]-	485.07486	204.8
[M+CH3COO]-	499.09051	206.5
[M+Na-2H]-	461.05133	196.6
[M]+	440.07611	202.6
[M]-	440.07721	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.08394

198.8

[M+Na]+

463.06588

209.2

[M-H]-

439.06938

202.4

[M+NH4]+

458.11048

205.3

[M+K]+

479.03982

202.9

[M+H-H2O]+

423.07392

190.3

[M+HCOO]-

485.07486

204.8

[M+CH3COO]-

499.09051

206.5

[M+Na-2H]-

461.05133

196.6

[M]+

440.07611

202.6

[M]-

440.07721

202.6

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

(2r,3r,4s,5r)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe