CID 209503

Brn 0595373

Structural Information

Molecular Formula
C22H30N6O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=CC=C(C=C4)OC)O
InChI
InChI=1S/C22H30N6O4/c1-24-20-19(21(30)25(2)22(24)31)28(15-23-20)14-17(29)13-27-10-8-26(9-11-27)12-16-4-6-18(32-3)7-5-16/h4-7,15,17,29H,8-14H2,1-3H3
InChIKey
AAPHFBIWUCKJCF-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.23285 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.24013 210.6
[M+Na]+ 465.22207 219.1
[M-H]- 441.22557 212.9
[M+NH4]+ 460.26667 213.7
[M+K]+ 481.19601 212.2
[M+H-H2O]+ 425.23011 198.0
[M+HCOO]- 487.23105 221.0
[M+CH3COO]- 501.24670 217.0
[M+Na-2H]- 463.20752 208.0
[M]+ 442.23230 213.6
[M]- 442.23340 213.6
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.