CID 490463

Chembl135486

Structural Information

Molecular Formula
C23H21N5O3
SMILES
C1=CC=C(C=C1)CN2C(=CN3C2=NC4=C(C3=O)N=CN4COCCO)C5=CC=CC=C5
InChI
InChI=1S/C23H21N5O3/c29-11-12-31-16-26-15-24-20-21(26)25-23-27(13-17-7-3-1-4-8-17)19(14-28(23)22(20)30)18-9-5-2-6-10-18/h1-10,14-15,29H,11-13,16H2
InChIKey
XPVKTIYLYOPABS-UHFFFAOYSA-N
Compound name
5-benzyl-3-(2-hydroxyethoxymethyl)-6-phenylimidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.16443 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.17171 198.5
[M+Na]+ 438.15365 210.0
[M-H]- 414.15715 204.4
[M+NH4]+ 433.19825 206.7
[M+K]+ 454.12759 202.0
[M+H-H2O]+ 398.16169 186.8
[M+HCOO]- 460.16263 216.8
[M+CH3COO]- 474.17828 207.8
[M+Na-2H]- 436.13910 201.2
[M]+ 415.16388 205.5
[M]- 415.16498 205.5
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.