CID 209686

20153-86-0

Structural Information

Molecular Formula
C29H34N6O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCC4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H34N6O4/c1-31-26-25(27(36)32(2)29(31)38)35(21-30-26)20-24(39-28(37)23-11-7-4-8-12-23)19-34-17-15-33(16-18-34)14-13-22-9-5-3-6-10-22/h3-12,21,24H,13-20H2,1-2H3
InChIKey
LJKXRHPJYNFFRM-UHFFFAOYSA-N
Compound name
[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.26416 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.27144 228.2
[M+Na]+ 553.25338 243.0
[M+NH4]+ 548.29798 230.9
[M+K]+ 569.22732 237.9
[M-H]- 529.25688 231.9
[M+Na-2H]- 551.23883 234.9
[M]+ 530.26361 231.1
[M]- 530.26471 231.1
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.