CID 135497121

Chembl1190578

Structural Information

Molecular Formula
C19H26N6O
SMILES
CCN(CC)CCCCN1C=NC2=C1N=C(NC2=O)NC3=CC=CC=C3
InChI
InChI=1S/C19H26N6O/c1-3-24(4-2)12-8-9-13-25-14-20-16-17(25)22-19(23-18(16)26)21-15-10-6-5-7-11-15/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3,(H2,21,22,23,26)
InChIKey
TWNRXMZBBMQYIO-UHFFFAOYSA-N
Compound name
2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.2168 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.22408 185.4
[M+Na]+ 377.20602 192.9
[M-H]- 353.20952 188.1
[M+NH4]+ 372.25062 195.2
[M+K]+ 393.17996 186.6
[M+H-H2O]+ 337.21406 174.0
[M+HCOO]- 399.21500 206.1
[M+CH3COO]- 413.23065 220.6
[M+Na-2H]- 375.19147 190.3
[M]+ 354.21625 189.1
[M]- 354.21735 189.1
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.