CID 4547149

7-decyl-3-methyl-8-(propylamino)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C19H33N5O2
SMILES
CCCCCCCCCCN1C2=C(N=C1NCCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C19H33N5O2/c1-4-6-7-8-9-10-11-12-14-24-15-16(21-18(24)20-13-5-2)23(3)19(26)22-17(15)25/h4-14H2,1-3H3,(H,20,21)(H,22,25,26)
InChIKey
IKPQJXRBBLOZJT-UHFFFAOYSA-N
Compound name
7-decyl-3-methyl-8-(propylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.26343 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.27071 192.4
[M+Na]+ 386.25265 201.3
[M-H]- 362.25615 190.5
[M+NH4]+ 381.29725 202.6
[M+K]+ 402.22659 194.5
[M+H-H2O]+ 346.26069 182.6
[M+HCOO]- 408.26163 210.4
[M+CH3COO]- 422.27728 220.3
[M+Na-2H]- 384.23810 193.0
[M]+ 363.26288 199.5
[M]- 363.26398 199.5
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.