CID 135424528

Chembl1197000

Structural Information

Molecular Formula
C27H29N7O
SMILES
C1CN(CCC1(C#N)C2=CC=CC=C2)CCCCN3C=NC4=C3N=C(NC4=O)NC5=CC=CC=C5
InChI
InChI=1S/C27H29N7O/c28-19-27(21-9-3-1-4-10-21)13-17-33(18-14-27)15-7-8-16-34-20-29-23-24(34)31-26(32-25(23)35)30-22-11-5-2-6-12-22/h1-6,9-12,20H,7-8,13-18H2,(H2,30,31,32,35)
InChIKey
DJSGKGHDUOHEJB-UHFFFAOYSA-N
Compound name
1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.24335 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.25063 210.4
[M+Na]+ 490.23257 218.0
[M-H]- 466.23607 211.5
[M+NH4]+ 485.27717 212.7
[M+K]+ 506.20651 205.1
[M+H-H2O]+ 450.24061 188.8
[M+HCOO]- 512.24155 219.4
[M+CH3COO]- 526.25720 213.7
[M+Na-2H]- 488.21802 211.6
[M]+ 467.24280 201.6
[M]- 467.24390 201.6
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.