CID 90641

24890-70-8

Structural Information

Molecular Formula
C17H21N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC3=CC=CC=C3
InChI
InChI=1S/C17H21N5O2/c1-20-15-14(16(23)21(2)17(20)24)22(12-19-15)10-6-9-18-11-13-7-4-3-5-8-13/h3-5,7-8,12,18H,6,9-11H2,1-2H3
InChIKey
OVKWXBYMGXFCRZ-UHFFFAOYSA-N
Compound name
7-[3-(benzylamino)propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

327.16953 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17681 177.5
[M+Na]+ 350.15875 192.4
[M+NH4]+ 345.20335 183.0
[M+K]+ 366.13269 186.9
[M-H]- 326.16225 179.7
[M+Na-2H]- 348.14420 184.2
[M]+ 327.16898 180.1
[M]- 327.17008 180.1
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

patents stripe