CID 663582

Mls000040668

Structural Information

Molecular Formula
C19H20BrN7O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCN3C=CN=C3)CC4=CC(=CC=C4)Br
InChI
InChI=1S/C19H20BrN7O2/c1-25-16-15(17(28)24-19(25)29)27(11-13-4-2-5-14(20)10-13)18(23-16)22-6-3-8-26-9-7-21-12-26/h2,4-5,7,9-10,12H,3,6,8,11H2,1H3,(H,22,23)(H,24,28,29)
InChIKey
YYVSVNOLFFJYOH-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

457.08618 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.09346 208.6
[M+Na]+ 480.07540 213.2
[M+NH4]+ 475.12000 209.2
[M+K]+ 496.04934 215.2
[M-H]- 456.07890 208.9
[M+Na-2H]- 478.06085 210.5
[M]+ 457.08563 208.0
[M]- 457.08673 208.0
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.