CID 651947

Mls000034933

Structural Information

Molecular Formula
C19H25N5O2
SMILES
CCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN(C)CC3=CC=CC=C3
InChI
InChI=1S/C19H25N5O2/c1-5-11-24-15(13-21(2)12-14-9-7-6-8-10-14)20-17-16(24)18(25)23(4)19(26)22(17)3/h6-10H,5,11-13H2,1-4H3
InChIKey
YXUWZBOASXLGTC-UHFFFAOYSA-N
Compound name
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

355.20084 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.20812 187.5
[M+Na]+ 378.19006 199.1
[M-H]- 354.19356 192.7
[M+NH4]+ 373.23466 199.0
[M+K]+ 394.16400 193.6
[M+H-H2O]+ 338.19810 176.8
[M+HCOO]- 400.19904 208.8
[M+CH3COO]- 414.21469 223.0
[M+Na-2H]- 376.17551 189.4
[M]+ 355.20029 195.5
[M]- 355.20139 195.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.