CID 3126122

332103-75-0

Structural Information

Molecular Formula
C20H25BrN6O4
SMILES
CN1CCN(CC1)C2=NC3=C(N2CC(COC4=CC=C(C=C4)Br)O)C(=O)NC(=O)N3C
InChI
InChI=1S/C20H25BrN6O4/c1-24-7-9-26(10-8-24)19-22-17-16(18(29)23-20(30)25(17)2)27(19)11-14(28)12-31-15-5-3-13(21)4-6-15/h3-6,14,28H,7-12H2,1-2H3,(H,23,29,30)
InChIKey
KMXUDNSATFFURW-UHFFFAOYSA-N
Compound name
7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.11206 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.11934 204.1
[M+Na]+ 515.10128 214.9
[M-H]- 491.10478 208.1
[M+NH4]+ 510.14588 209.1
[M+K]+ 531.07522 201.4
[M+H-H2O]+ 475.10932 200.0
[M+HCOO]- 537.11026 212.4
[M+CH3COO]- 551.12591 212.3
[M+Na-2H]- 513.08673 203.9
[M]+ 492.11151 223.2
[M]- 492.11261 223.2
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.