CID 3713984

8-[(4-methoxybenzyl)amino]-3-methyl-7-octyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C22H31N5O3
SMILES
CCCCCCCCN1C2=C(N=C1NCC3=CC=C(C=C3)OC)N(C(=O)NC2=O)C
InChI
InChI=1S/C22H31N5O3/c1-4-5-6-7-8-9-14-27-18-19(26(2)22(29)25-20(18)28)24-21(27)23-15-16-10-12-17(30-3)13-11-16/h10-13H,4-9,14-15H2,1-3H3,(H,23,24)(H,25,28,29)
InChIKey
SMHBKKUVDJPZOQ-UHFFFAOYSA-N
Compound name
8-[(4-methoxyphenyl)methylamino]-3-methyl-7-octylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.24268 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.24996 203.5
[M+Na]+ 436.23190 212.8
[M-H]- 412.23540 205.4
[M+NH4]+ 431.27650 211.1
[M+K]+ 452.20584 205.3
[M+H-H2O]+ 396.23994 192.5
[M+HCOO]- 458.24088 221.9
[M+CH3COO]- 472.25653 228.5
[M+Na-2H]- 434.21735 204.3
[M]+ 413.24213 210.7
[M]- 413.24323 210.7
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.