CID 135489188

Chembl441732

Structural Information

Molecular Formula
C17H22N6O
SMILES
CN(C)CCCCN1C=NC2=C1N=C(NC2=O)NC3=CC=CC=C3
InChI
InChI=1S/C17H22N6O/c1-22(2)10-6-7-11-23-12-18-14-15(23)20-17(21-16(14)24)19-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,19,20,21,24)
InChIKey
HTDSDCIJZUTHGR-UHFFFAOYSA-N
Compound name
2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

326.18552 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19280 176.8
[M+Na]+ 349.17474 185.2
[M-H]- 325.17824 179.9
[M+NH4]+ 344.21934 187.8
[M+K]+ 365.14868 179.4
[M+H-H2O]+ 309.18278 165.8
[M+HCOO]- 371.18372 198.2
[M+CH3COO]- 385.19937 186.8
[M+Na-2H]- 347.16019 182.7
[M]+ 326.18497 179.9
[M]- 326.18607 179.9
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.