CID 93281

52907-07-0

Structural Information

Molecular Formula
C20H20Br4N2O4
SMILES
C1C2C3C(C1C(C2Br)Br)C(=O)N(C3=O)CCN4C(=O)C5C6CC(C5C4=O)C(C6Br)Br
InChI
InChI=1S/C20H20Br4N2O4/c21-13-5-3-6(14(13)22)10-9(5)17(27)25(18(10)28)1-2-26-19(29)11-7-4-8(12(11)20(26)30)16(24)15(7)23/h5-16H,1-4H2
InChIKey
WOFYQUJNULCFLN-UHFFFAOYSA-N
Compound name
8,9-dibromo-4-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

139
Patents

667.8157 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.82298 180.2
[M+Na]+ 690.80492 174.2
[M+NH4]+ 685.84952 180.4
[M+K]+ 706.77886 180.4
[M-H]- 666.80842 181.1
[M+Na-2H]- 688.79037 178.6
[M]+ 667.81515 179.8
[M]- 667.81625 179.8
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

patents stripe