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 202.1
[M+Na]+ 428.20568 212.4
[M-H]- 404.20918 204.9
[M+NH4]+ 423.25028 210.8
[M+K]+ 444.17962 203.4
[M+H-H2O]+ 388.21372 190.8
[M+HCOO]- 450.21466 219.4
[M+CH3COO]- 464.23031 210.5
[M+Na-2H]- 426.19113 205.0
[M]+ 405.21591 206.9
[M]- 405.21701 206.9
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.