CID 135514486

Chembl1189251

Structural Information

Molecular Formula
C26H30N6O
SMILES
C1CCN(C(C1)C2=CC=CC=C2)CCCCN3C=NC4=C3N=C(NC4=O)NC5=CC=CC=C5
InChI
InChI=1S/C26H30N6O/c33-25-23-24(29-26(30-25)28-21-13-5-2-6-14-21)32(19-27-23)18-10-9-17-31-16-8-7-15-22(31)20-11-3-1-4-12-20/h1-6,11-14,19,22H,7-10,15-18H2,(H2,28,29,30,33)
InChIKey
HNBKFHFBSZEYKX-UHFFFAOYSA-N
Compound name
2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.2481 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.25538 207.4
[M+Na]+ 465.23732 212.6
[M-H]- 441.24082 212.3
[M+NH4]+ 460.28192 210.3
[M+K]+ 481.21126 202.4
[M+H-H2O]+ 425.24536 192.8
[M+HCOO]- 487.24630 220.5
[M+CH3COO]- 501.26195 212.9
[M+Na-2H]- 463.22277 209.2
[M]+ 442.24755 203.9
[M]- 442.24865 203.9
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

No patent data available for this compound.