CID 663582

476481-02-4

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 193.7
[M+Na]+ 480.07540 207.4
[M-H]- 456.07890 200.4
[M+NH4]+ 475.12000 202.7
[M+K]+ 496.04934 192.9
[M+H-H2O]+ 440.08344 189.8
[M+HCOO]- 502.08438 210.5
[M+CH3COO]- 516.10003 204.5
[M+Na-2H]- 478.06085 196.5
[M]+ 457.08563 215.9
[M]- 457.08673 215.9
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.