CID 4328829

476481-34-2

Structural Information

Molecular Formula
C24H35N5O2
SMILES
CCCCCCCCCCN1C2=C(N=C1NCCC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C24H35N5O2/c1-3-4-5-6-7-8-9-13-18-29-20-21(28(2)24(31)27-22(20)30)26-23(29)25-17-16-19-14-11-10-12-15-19/h10-12,14-15H,3-9,13,16-18H2,1-2H3,(H,25,26)(H,27,30,31)
InChIKey
LRMPKNIMQKBIPK-UHFFFAOYSA-N
Compound name
7-decyl-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.27908 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.28636 208.5
[M+Na]+ 448.26830 216.2
[M-H]- 424.27180 209.5
[M+NH4]+ 443.31290 215.4
[M+K]+ 464.24224 207.6
[M+H-H2O]+ 408.27634 196.9
[M+HCOO]- 470.27728 226.0
[M+CH3COO]- 484.29293 230.8
[M+Na-2H]- 446.25375 208.9
[M]+ 425.27853 214.6
[M]- 425.27963 214.6
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.