CID 3071595

137881-76-6

Structural Information

Molecular Formula
C23H29N7O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3CCC(=O)N(C3=N2)CCCN4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C23H29N7O3/c1-25-20-19(21(32)26(2)23(25)33)30-12-9-18(31)29(22(30)24-20)11-6-10-27-13-15-28(16-14-27)17-7-4-3-5-8-17/h3-5,7-8H,6,9-16H2,1-2H3
InChIKey
IOOOISBBIJWYKR-UHFFFAOYSA-N
Compound name
1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.2332 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.24048 218.7
[M+Na]+ 474.22242 228.0
[M-H]- 450.22592 221.1
[M+NH4]+ 469.26702 221.3
[M+K]+ 490.19636 219.0
[M+H-H2O]+ 434.23046 204.4
[M+HCOO]- 496.23140 226.2
[M+CH3COO]- 510.24705 224.0
[M+Na-2H]- 472.20787 215.8
[M]+ 451.23265 218.7
[M]- 451.23375 218.7
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.