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]+ 356.171706 185.4
[M+Na]+ 378.153648 196.6
[M-H]- 354.157154 188.2
[M+NH4]+ 373.198253 195.3
[M+K]+ 394.127588 189.9
[M+H-H2O]+ 338.161690 175.5
[M+HCOO]- 400.162631 204.4
[M+CH3COO]- 414.178281 217.1
[M+Na-2H]- 376.139096 187.2
[M]+ 355.16388142 190.1
[M]- 355.16497858 190.1
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.