CID 3087869

116713-03-2

Structural Information

Molecular Formula
C28H34N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)CCOC(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H34N6O3/c1-30-26-24(27(35)31(2)28(30)36)34(21-29-26)18-17-32-13-15-33(16-14-32)19-20-37-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,25H,13-20H2,1-2H3
InChIKey
BJURZOQTDNEXRP-UHFFFAOYSA-N
Compound name
7-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.26923 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.27651 226.4
[M+Na]+ 525.25845 232.8
[M-H]- 501.26195 231.8
[M+NH4]+ 520.30305 226.5
[M+K]+ 541.23239 224.1
[M+H-H2O]+ 485.26649 210.8
[M+HCOO]- 547.26743 236.8
[M+CH3COO]- 561.28308 231.2
[M+Na-2H]- 523.24390 223.7
[M]+ 502.26868 228.0
[M]- 502.26978 228.0
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.