CID 662859

577996-51-1

Structural Information

Molecular Formula
C21H29N5O2
SMILES
CCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN(C)CC3=CC=CC=C3
InChI
InChI=1S/C21H29N5O2/c1-5-6-10-13-26-17(15-23(2)14-16-11-8-7-9-12-16)22-19-18(26)20(27)25(4)21(28)24(19)3/h7-9,11-12H,5-6,10,13-15H2,1-4H3
InChIKey
YNXOANJOXGHSBS-UHFFFAOYSA-N
Compound name
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

383.23212 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.23940 196.5
[M+Na]+ 406.22134 207.1
[M-H]- 382.22484 201.2
[M+NH4]+ 401.26594 206.8
[M+K]+ 422.19528 201.2
[M+H-H2O]+ 366.22938 185.3
[M+HCOO]- 428.23032 217.0
[M+CH3COO]- 442.24597 228.8
[M+Na-2H]- 404.20679 197.3
[M]+ 383.23157 205.0
[M]- 383.23267 205.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.