CID 136022209

Ibezapolstat

Structural Information

Molecular Formula
C18H20Cl2N6O2
SMILES
C1COCCN1CCN2C=NC3=C2C(=O)NC(=N3)NCC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)
InChIKey
DEGSGBKTODESHH-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ylethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

29
Patents

422.10248 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10976 196.8
[M+Na]+ 445.09170 206.0
[M-H]- 421.09520 199.2
[M+NH4]+ 440.13630 201.6
[M+K]+ 461.06564 198.2
[M+H-H2O]+ 405.09974 184.3
[M+HCOO]- 467.10068 200.7
[M+CH3COO]- 481.11633 203.7
[M+Na-2H]- 443.07715 198.1
[M]+ 422.10193 198.9
[M]- 422.10303 198.9
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