CID 3076898

1,3,5-triazine-1,3,5(2h,4h,6h)-triethanaminium, n,n,n',n',n'',n''-hexaethyl-2,4,6-trioxo-n,n',n''-tris((4-nitrophenyl)methyl)-, tribromide

Structural Information

Molecular Formula
C42H60N9O9
SMILES
CC[N+](CC)(CCN1C(=O)N(C(=O)N(C1=O)CC[N+](CC)(CC)CC2=CC(=CC=C2)[N+](=O)[O-])CC[N+](CC)(CC)CC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C42H60N9O9/c1-7-49(8-2,31-34-16-20-37(21-17-34)46(55)56)27-24-43-40(52)44(25-28-50(9-3,10-4)32-35-18-22-38(23-19-35)47(57)58)42(54)45(41(43)53)26-29-51(11-5,12-6)33-36-14-13-15-39(30-36)48(59)60/h13-23,30H,7-12,24-29,31-33H2,1-6H3/q+3
InChIKey
ZOTCTDFQCJHEOV-UHFFFAOYSA-N
Compound name
2-[3,5-bis[2-[diethyl-[(4-nitrophenyl)methyl]azaniumyl]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-diethyl-[(3-nitrophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.4514 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.45868 265.1
[M+Na]+ 857.44062 265.6
[M-H]- 833.44412 265.0
[M+NH4]+ 852.48522 265.4
[M+K]+ 873.41456 265.8
[M+H-H2O]+ 817.44866 264.3
[M+HCOO]- 879.44960 265.9
[M+CH3COO]- 893.46525 267.4
[M+Na-2H]- 855.42607 264.5
[M]+ 834.45085 264.8
[M]- 834.45195 264.8
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

No patent data available for this compound.