CID 4008192

359909-99-2

Structural Information

Molecular Formula
C22H25N5O2
SMILES
CCCCNC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C22H25N5O2/c1-4-5-13-23-21-24-19-18(20(28)26(3)22(29)25(19)2)27(21)14-16-11-8-10-15-9-6-7-12-17(15)16/h6-12H,4-5,13-14H2,1-3H3,(H,23,24)
InChIKey
RDLUGDUSTYDPRN-UHFFFAOYSA-N
Compound name
8-(butylamino)-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

391.20084 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.20812 199.3
[M+Na]+ 414.19006 211.4
[M-H]- 390.19356 204.0
[M+NH4]+ 409.23466 209.5
[M+K]+ 430.16400 203.3
[M+H-H2O]+ 374.19810 188.1
[M+HCOO]- 436.19904 218.4
[M+CH3COO]- 450.21469 209.0
[M+Na-2H]- 412.17551 202.2
[M]+ 391.20029 206.0
[M]- 391.20139 206.0
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.