CID 3073442

148711-97-1

Structural Information

Molecular Formula
C22H29N7O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3CCCN(C3=N2)CCN4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C22H29N7O2/c1-24-19-18(20(30)25(2)22(24)31)29-10-6-9-28(21(29)23-19)16-13-26-11-14-27(15-12-26)17-7-4-3-5-8-17/h3-5,7-8H,6,9-16H2,1-2H3
InChIKey
GJDYRKYMNJJHKH-UHFFFAOYSA-N
Compound name
1,3-dimethyl-9-[2-(4-phenylpiperazin-1-yl)ethyl]-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

423.23828 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.24556 211.7
[M+Na]+ 446.22750 220.7
[M-H]- 422.23100 213.8
[M+NH4]+ 441.27210 215.5
[M+K]+ 462.20144 211.6
[M+H-H2O]+ 406.23554 197.2
[M+HCOO]- 468.23648 219.4
[M+CH3COO]- 482.25213 217.3
[M+Na-2H]- 444.21295 209.9
[M]+ 423.23773 210.4
[M]- 423.23883 210.4
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.