CID 3704931

586987-60-2

Structural Information

Molecular Formula
C27H33N5O2
SMILES
CCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C27H33N5O2/c1-4-5-12-17-32-23(28-25-24(32)26(33)30(3)27(34)29(25)2)20-31(18-21-13-8-6-9-14-21)19-22-15-10-7-11-16-22/h6-11,13-16H,4-5,12,17-20H2,1-3H3
InChIKey
CRNRECBODNKYBD-UHFFFAOYSA-N
Compound name
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.26343 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.270706 218.0
[M+Na]+ 482.252648 226.8
[M-H]- 458.256154 225.2
[M+NH4]+ 477.297253 224.2
[M+K]+ 498.226588 219.0
[M+H-H2O]+ 442.260690 204.5
[M+HCOO]- 504.261631 237.3
[M+CH3COO]- 518.277281 242.1
[M+Na-2H]- 480.238096 217.8
[M]+ 459.26288142 225.5
[M]- 459.26397858 225.5
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.