CID 3856048

8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

Structural Information

Molecular Formula
C33H31N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C33H31N5O2/c1-35-31-30(32(39)36(2)33(35)40)38(22-27-18-11-17-26-16-9-10-19-28(26)27)29(34-31)23-37(20-24-12-5-3-6-13-24)21-25-14-7-4-8-15-25/h3-19H,20-23H2,1-2H3
InChIKey
OWQZRRJFITUPSS-UHFFFAOYSA-N
Compound name
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.2478 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.25508 236.0
[M+Na]+ 552.23702 244.5
[M-H]- 528.24052 246.7
[M+NH4]+ 547.28162 239.0
[M+K]+ 568.21096 235.0
[M+H-H2O]+ 512.24506 220.1
[M+HCOO]- 574.24600 253.0
[M+CH3COO]- 588.26165 242.4
[M+Na-2H]- 550.22247 236.5
[M]+ 529.24725 240.8
[M]- 529.24835 240.8
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.