CID 219015

A2ar-agonist-1

Structural Information

Molecular Formula
C20H22N6O4
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

compound 2d structure
1
Annotation Hits

2
References

28
Patents

410.17026 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17754 195.4
[M+Na]+ 433.15948 207.0
[M+NH4]+ 428.20408 199.5
[M+K]+ 449.13342 208.8
[M-H]- 409.16298 198.2
[M+Na-2H]- 431.14493 198.2
[M]+ 410.16971 197.5
[M]- 410.17081 197.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe