CID 135445239

Chembl1196984

Structural Information

Molecular Formula
C21H29N7O
SMILES
CC1CN(CC(N1)C)CCCCN2C=NC3=C2N=C(NC3=O)NC4=CC=CC=C4
InChI
InChI=1S/C21H29N7O/c1-15-12-27(13-16(2)23-15)10-6-7-11-28-14-22-18-19(28)25-21(26-20(18)29)24-17-8-4-3-5-9-17/h3-5,8-9,14-16,23H,6-7,10-13H2,1-2H3,(H2,24,25,26,29)
InChIKey
SIEXHGADVYZANN-UHFFFAOYSA-N
Compound name
2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.24335 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.25063 199.9
[M+Na]+ 418.23257 206.8
[M-H]- 394.23607 200.1
[M+NH4]+ 413.27717 203.9
[M+K]+ 434.20651 197.2
[M+H-H2O]+ 378.24061 187.1
[M+HCOO]- 440.24155 210.8
[M+CH3COO]- 454.25720 205.6
[M+Na-2H]- 416.21802 200.6
[M]+ 395.24280 196.8
[M]- 395.24390 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.