CID 4092406

8-[benzyl(methyl)amino]-7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C23H24BrN5O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CC(COC4=CC=C(C=C4)Br)O
InChI
InChI=1S/C23H24BrN5O4/c1-27(12-15-6-4-3-5-7-15)22-25-20-19(21(31)26-23(32)28(20)2)29(22)13-17(30)14-33-18-10-8-16(24)9-11-18/h3-11,17,30H,12-14H2,1-2H3,(H,26,31,32)
InChIKey
MXYYWCNXBKZDAW-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.1012 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.10848 208.7
[M+Na]+ 536.09042 219.1
[M-H]- 512.09392 216.5
[M+NH4]+ 531.13502 215.5
[M+K]+ 552.06436 206.5
[M+H-H2O]+ 496.09846 204.0
[M+HCOO]- 558.09940 223.8
[M+CH3COO]- 572.11505 218.1
[M+Na-2H]- 534.07587 210.7
[M]+ 513.10065 231.7
[M]- 513.10175 231.7
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.