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]+ 426.286356 208.5
[M+Na]+ 448.268298 216.2
[M-H]- 424.271804 209.5
[M+NH4]+ 443.312903 215.4
[M+K]+ 464.242238 207.6
[M+H-H2O]+ 408.276340 196.9
[M+HCOO]- 470.277281 226.0
[M+CH3COO]- 484.292931 230.8
[M+Na-2H]- 446.253746 208.9
[M]+ 425.27853142 214.6
[M]- 425.27962858 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.