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 185.4
[M+Na]+ 378.15365 196.6
[M-H]- 354.15715 188.2
[M+NH4]+ 373.19825 195.3
[M+K]+ 394.12759 189.9
[M+H-H2O]+ 338.16169 175.5
[M+HCOO]- 400.16263 204.4
[M+CH3COO]- 414.17828 217.1
[M+Na-2H]- 376.13910 187.2
[M]+ 355.16388 190.1
[M]- 355.16498 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.