CID 511648

Chembl146050

Structural Information

Molecular Formula
C20H21N5O5
SMILES
CC(C)C(=O)OC1=CC=C(C=C1)C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COCCO
InChI
InChI=1S/C20H21N5O5/c1-12(2)19(28)30-14-5-3-13(4-6-14)15-9-25-18(27)16-17(23-20(25)22-15)24(10-21-16)11-29-8-7-26/h3-6,9-10,12,26H,7-8,11H2,1-2H3,(H,22,23)
InChIKey
KUTRIUXXDLBLRG-UHFFFAOYSA-N
Compound name
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

411.15427 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.16155 195.3
[M+Na]+ 434.14349 205.6
[M-H]- 410.14699 197.3
[M+NH4]+ 429.18809 203.4
[M+K]+ 450.11743 200.3
[M+H-H2O]+ 394.15153 185.8
[M+HCOO]- 456.15247 210.8
[M+CH3COO]- 470.16812 204.1
[M+Na-2H]- 432.12894 195.8
[M]+ 411.15372 203.4
[M]- 411.15482 203.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.