CID 135518344

Chembl1196824

Structural Information

Molecular Formula
C24H26N6O
SMILES
C1CC2=CC=CC=C2N(C1)CCCCN3C=NC4=C3N=C(NC4=O)NC5=CC=CC=C5
InChI
InChI=1S/C24H26N6O/c31-23-21-22(27-24(28-23)26-19-11-2-1-3-12-19)30(17-25-21)15-7-6-14-29-16-8-10-18-9-4-5-13-20(18)29/h1-5,9,11-13,17H,6-8,10,14-16H2,(H2,26,27,28,31)
InChIKey
KNVOULAIZRSUIY-UHFFFAOYSA-N
Compound name
2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.2168 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.22408 200.0
[M+Na]+ 437.20602 207.1
[M-H]- 413.20952 203.3
[M+NH4]+ 432.25062 205.5
[M+K]+ 453.17996 197.2
[M+H-H2O]+ 397.21406 186.4
[M+HCOO]- 459.21500 213.6
[M+CH3COO]- 473.23065 206.5
[M+Na-2H]- 435.19147 204.3
[M]+ 414.21625 198.6
[M]- 414.21735 198.6
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.