CID 3073449

148727-25-7

Structural Information

Molecular Formula
C24H33N7O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3CCCN(C3=N2)CCCCN4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C24H33N7O2/c1-26-21-20(22(32)27(2)24(26)33)31-14-8-13-30(23(31)25-21)12-7-6-11-28-15-17-29(18-16-28)19-9-4-3-5-10-19/h3-5,9-10H,6-8,11-18H2,1-2H3
InChIKey
MHMIJKZAFZPTOO-UHFFFAOYSA-N
Compound name
1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.26956 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.27684 219.7
[M+Na]+ 474.25878 227.6
[M-H]- 450.26228 221.4
[M+NH4]+ 469.30338 222.2
[M+K]+ 490.23272 218.2
[M+H-H2O]+ 434.26682 204.7
[M+HCOO]- 496.26776 226.5
[M+CH3COO]- 510.28341 224.4
[M+Na-2H]- 472.24423 216.8
[M]+ 451.26901 218.9
[M]- 451.27011 218.9
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.