CID 3076900

132706-10-6

Structural Information

Molecular Formula
C36H48Br3N6O3
SMILES
C[N+](C)(CCN1C(=O)N(C(=O)N(C1=O)CC[N+](C)(C)CC2=CC(=CC=C2)Br)CC[N+](C)(C)CC3=CC=C(C=C3)Br)CC4=CC=C(C=C4)Br
InChI
InChI=1S/C36H48Br3N6O3/c1-43(2,25-28-10-14-31(37)15-11-28)21-18-40-34(46)41(19-22-44(3,4)26-29-12-16-32(38)17-13-29)36(48)42(35(40)47)20-23-45(5,6)27-30-8-7-9-33(39)24-30/h7-17,24H,18-23,25-27H2,1-6H3/q+3
InChIKey
BQJUEESLFNXYCU-UHFFFAOYSA-N
Compound name
2-[3,5-bis[2-[(4-bromophenyl)methyl-dimethylazaniumyl]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-[(3-bromophenyl)methyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

849.1338 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.14108 248.1
[M+Na]+ 872.12302 249.2
[M-H]- 848.12652 256.4
[M+NH4]+ 867.16762 248.8
[M+K]+ 888.09696 227.1
[M+H-H2O]+ 832.13106 259.5
[M+HCOO]- 894.13200 252.0
[M+CH3COO]- 908.14765 264.5
[M+Na-2H]- 870.10847 251.0
[M]+ 849.13325 288.4
[M]- 849.13435 288.4
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.