CID 3354525

359910-06-8

Structural Information

Molecular Formula
C24H27N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NC3CCCCC3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C24H27N5O2/c1-27-21-20(22(30)28(2)24(27)31)29(23(26-21)25-18-12-4-3-5-13-18)15-17-11-8-10-16-9-6-7-14-19(16)17/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,25,26)
InChIKey
HOGSWHSLHZAWQW-UHFFFAOYSA-N
Compound name
8-(cyclohexylamino)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.21646 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.22374 204.7
[M+Na]+ 440.20568 214.0
[M-H]- 416.20918 211.4
[M+NH4]+ 435.25028 212.9
[M+K]+ 456.17962 205.5
[M+H-H2O]+ 400.21372 192.0
[M+HCOO]- 462.21466 220.0
[M+CH3COO]- 476.23031 212.8
[M+Na-2H]- 438.19113 205.7
[M]+ 417.21591 205.1
[M]- 417.21701 205.1
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.