CID 3631984

477333-64-5

Structural Information

Molecular Formula
C23H22Br3N5O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CC(COC4=C(C=C(C=C4Br)Br)Br)O
InChI
InChI=1S/C23H22Br3N5O4/c1-29(10-13-6-4-3-5-7-13)22-27-20-18(21(33)28-23(34)30(20)2)31(22)11-15(32)12-35-19-16(25)8-14(24)9-17(19)26/h3-9,15,32H,10-12H2,1-2H3,(H,28,33,34)
InChIKey
DIFAYINEHQSJSL-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-7-[2-hydroxy-3-(2,4,6-tribromophenoxy)propyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.9222 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.92948 194.1
[M+Na]+ 691.91142 187.0
[M+NH4]+ 686.95602 193.6
[M+K]+ 707.88536 194.9
[M-H]- 667.91492 195.8
[M+Na-2H]- 689.89687 193.5
[M]+ 668.92165 193.4
[M]- 668.92275 193.4
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.