PubChemLite - A2ar-agonist-1 (C20H22N6O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O

InChI

InChI=1S/C20H22N6O4/c27-8-14-16(28)17(29)20(30-14)26-10-25-15-18(23-9-24-19(15)26)21-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-17,20,22,27-29H,5-6,8H2,(H,21,23,24)/t14-,16-,17-,20-/m1/s1

InChIKey

QGCNEMXXKWZPHR-WVSUBDOOSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-3-yl)ethylamino]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]+	411.17754	189.4
[M+Na]+	433.15948	198.3
[M-H]-	409.16298	193.4
[M+NH4]+	428.20408	196.7
[M+K]+	449.13342	192.7
[M+H-H2O]+	393.16752	181.1
[M+HCOO]-	455.16846	203.2
[M+CH3COO]-	469.18411	197.7
[M+Na-2H]-	431.14493	188.9
[M]+	410.16971	192.0
[M]-	410.17081	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.17754

189.4

[M+Na]+

433.15948

198.3

[M-H]-

409.16298

193.4

[M+NH4]+

428.20408

196.7

[M+K]+

449.13342

192.7

[M+H-H2O]+

393.16752

181.1

[M+HCOO]-

455.16846

203.2

[M+CH3COO]-

469.18411

197.7

[M+Na-2H]-

431.14493

188.9

[M]+

410.16971

192.0

[M]-

410.17081

192.0

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

A2ar-agonist-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe