CID 1089302

8-((4-methoxybenzyl)amino)-3-methyl-7-(2-methylallyl)-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C18H21N5O3
SMILES
CC(=C)CN1C2=C(N=C1NCC3=CC=C(C=C3)OC)N(C(=O)NC2=O)C
InChI
InChI=1S/C18H21N5O3/c1-11(2)10-23-14-15(22(3)18(25)21-16(14)24)20-17(23)19-9-12-5-7-13(26-4)8-6-12/h5-8H,1,9-10H2,2-4H3,(H,19,20)(H,21,24,25)
InChIKey
USSAOVOCICAQFW-UHFFFAOYSA-N
Compound name
8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.16443 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17171 184.7
[M+Na]+ 378.15365 198.3
[M+NH4]+ 373.19825 188.7
[M+K]+ 394.12759 194.4
[M-H]- 354.15715 185.5
[M+Na-2H]- 376.13910 189.3
[M]+ 355.16388 186.5
[M]- 355.16498 186.5
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.