CID 3755441

843636-52-2

Structural Information

Molecular Formula
C31H33N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(CC3=CC=CC=C3)CC4=CC=CC=C4)CCCC5=CC=CC=C5
InChI
InChI=1S/C31H33N5O2/c1-33-29-28(30(37)34(2)31(33)38)36(20-12-19-24-13-6-3-7-14-24)27(32-29)23-35(21-25-15-8-4-9-16-25)22-26-17-10-5-11-18-26/h3-11,13-18H,12,19-23H2,1-2H3
InChIKey
OQMOVHZDQUNLRW-UHFFFAOYSA-N
Compound name
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.26343 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.27071 229.8
[M+Na]+ 530.25265 237.7
[M-H]- 506.25615 239.7
[M+NH4]+ 525.29725 233.1
[M+K]+ 546.22659 228.7
[M+H-H2O]+ 490.26069 214.6
[M+HCOO]- 552.26163 248.5
[M+CH3COO]- 566.27728 236.7
[M+Na-2H]- 528.23810 229.7
[M]+ 507.26288 235.4
[M]- 507.26398 235.4
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.