CID 513851

Chembl147719

Structural Information

Molecular Formula
C20H22N6O4
SMILES
CC(C)C(=O)NC1=CC=C(C=C1)C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COCCO
InChI
InChI=1S/C20H22N6O4/c1-12(2)18(28)22-14-5-3-13(4-6-14)15-9-26-19(29)16-17(24-20(26)23-15)25(10-21-16)11-30-8-7-27/h3-6,9-10,12,27H,7-8,11H2,1-2H3,(H,22,28)(H,23,24)
InChIKey
AKZVHPYFZISORW-UHFFFAOYSA-N
Compound name
N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.17026 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17754 195.3
[M+Na]+ 433.15948 204.9
[M-H]- 409.16298 197.4
[M+NH4]+ 428.20408 203.3
[M+K]+ 449.13342 199.1
[M+H-H2O]+ 393.16752 185.7
[M+HCOO]- 455.16846 211.8
[M+CH3COO]- 469.18411 203.8
[M+Na-2H]- 431.14493 196.8
[M]+ 410.16971 201.5
[M]- 410.17081 201.5
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

No patent data available for this compound.