CID 3943208

476480-35-0

Structural Information

Molecular Formula
C23H27N5O2
SMILES
CCCCCCNC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)NC(=O)N2C
InChI
InChI=1S/C23H27N5O2/c1-3-4-5-8-14-24-22-25-20-19(21(29)26-23(30)27(20)2)28(22)15-17-12-9-11-16-10-6-7-13-18(16)17/h6-7,9-13H,3-5,8,14-15H2,1-2H3,(H,24,25)(H,26,29,30)
InChIKey
QMQUFKZTKLGDIR-UHFFFAOYSA-N
Compound name
8-(hexylamino)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.21646 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.22374 201.6
[M+Na]+ 428.20568 217.0
[M+NH4]+ 423.25028 207.0
[M+K]+ 444.17962 210.0
[M-H]- 404.20918 204.4
[M+Na-2H]- 426.19113 207.1
[M]+ 405.21591 204.5
[M]- 405.21701 204.5
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.