CID 3040785

52943-51-8

Structural Information

Molecular Formula
C27H49N5O2
SMILES
CCCCCCCCCCCCCCCCCCNCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C27H49N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-21-22-32-23-29-25-24(32)26(33)31(3)27(34)30(25)2/h23,28H,4-22H2,1-3H3
InChIKey
WXFAZRDCAIZMKF-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-(octadecylamino)ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.3886 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.39588 226.1
[M+Na]+ 498.37782 231.7
[M-H]- 474.38132 224.0
[M+NH4]+ 493.42242 232.3
[M+K]+ 514.35176 224.0
[M+H-H2O]+ 458.38586 214.5
[M+HCOO]- 520.38680 242.8
[M+CH3COO]- 534.40245 245.7
[M+Na-2H]- 496.36327 223.2
[M]+ 475.38805 237.7
[M]- 475.38915 237.7
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.