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]+ 460.27071 218.0
[M+Na]+ 482.25265 226.8
[M-H]- 458.25615 225.2
[M+NH4]+ 477.29725 224.2
[M+K]+ 498.22659 219.0
[M+H-H2O]+ 442.26069 204.5
[M+HCOO]- 504.26163 237.3
[M+CH3COO]- 518.27728 242.1
[M+Na-2H]- 480.23810 217.8
[M]+ 459.26288 225.5
[M]- 459.26398 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.