CID 1990508

578719-37-6

Structural Information

Molecular Formula
C26H29N5O2
SMILES
CC(=C)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C26H29N5O2/c1-19(2)15-31-22(27-24-23(31)25(32)29(4)26(33)28(24)3)18-30(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h5-14H,1,15-18H2,2-4H3
InChIKey
LQKVMAIZDKCDPD-UHFFFAOYSA-N
Compound name
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.23212 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.23940 212.2
[M+Na]+ 466.22134 221.5
[M-H]- 442.22484 219.9
[M+NH4]+ 461.26594 219.0
[M+K]+ 482.19528 213.9
[M+H-H2O]+ 426.22938 199.4
[M+HCOO]- 488.23032 231.2
[M+CH3COO]- 502.24597 239.5
[M+Na-2H]- 464.20679 211.7
[M]+ 443.23157 218.3
[M]- 443.23267 218.3
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.