CID 3073440

148711-96-0

Structural Information

Molecular Formula
C23H31N7O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3CCCN(C3=N2)CCCN4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C23H31N7O2/c1-25-20-19(21(31)26(2)23(25)32)30-13-7-12-29(22(30)24-20)11-6-10-27-14-16-28(17-15-27)18-8-4-3-5-9-18/h3-5,8-9H,6-7,10-17H2,1-2H3
InChIKey
AWUMJRBCRRADSO-UHFFFAOYSA-N
Compound name
1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.25394 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.26122 215.7
[M+Na]+ 460.24316 224.2
[M-H]- 436.24666 217.6
[M+NH4]+ 455.28776 218.9
[M+K]+ 476.21710 214.9
[M+H-H2O]+ 420.25120 201.0
[M+HCOO]- 482.25214 223.0
[M+CH3COO]- 496.26779 220.9
[M+Na-2H]- 458.22861 213.4
[M]+ 437.25339 214.7
[M]- 437.25449 214.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.