CID 135514465

Chembl1196614

Structural Information

Molecular Formula
C24H32N6O
SMILES
C1CCC2C(C1)CCCN2CCCCN3C=NC4=C3N=C(NC4=O)NC5=CC=CC=C5
InChI
InChI=1S/C24H32N6O/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/h1-3,11-12,17-18,20H,4-10,13-16H2,(H2,26,27,28,31)
InChIKey
WHNWGLBSXQAFNX-UHFFFAOYSA-N
Compound name
9-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butyl]-2-anilino-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.26376 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.27104 202.3
[M+Na]+ 443.25298 206.5
[M-H]- 419.25648 204.3
[M+NH4]+ 438.29758 207.4
[M+K]+ 459.22692 197.2
[M+H-H2O]+ 403.26102 188.4
[M+HCOO]- 465.26196 211.8
[M+CH3COO]- 479.27761 207.3
[M+Na-2H]- 441.23843 203.5
[M]+ 420.26321 196.8
[M]- 420.26431 196.8
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.