CID 3828769

578762-37-5

Structural Information

Molecular Formula
C22H28N6O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCN(CC3)CC4=CC=CC=C4)CC(=O)OC
InChI
InChI=1S/C22H28N6O4/c1-24-20-19(21(30)25(2)22(24)31)28(15-18(29)32-3)17(23-20)14-27-11-9-26(10-12-27)13-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
InChIKey
MZSXPZMPSRBHMI-UHFFFAOYSA-N
Compound name
methyl 2-[8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.2172 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.22448 207.3
[M+Na]+ 463.20642 221.4
[M+NH4]+ 458.25102 210.2
[M+K]+ 479.18036 217.5
[M-H]- 439.20992 208.5
[M+Na-2H]- 461.19187 211.6
[M]+ 440.21665 209.4
[M]- 440.21775 209.4
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.