CID 3076887

132684-38-9

Structural Information

Molecular Formula
C36H51N6O3
SMILES
C[N+](C)(CCN1C(=O)N(C(=O)N(C1=O)CC[N+](C)(C)CC2=CC=CC=C2)CC[N+](C)(C)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C36H51N6O3/c1-40(2,28-31-16-10-7-11-17-31)25-22-37-34(43)38(23-26-41(3,4)29-32-18-12-8-13-19-32)36(45)39(35(37)44)24-27-42(5,6)30-33-20-14-9-15-21-33/h7-21H,22-30H2,1-6H3/q+3
InChIKey
KWJVOBRZCDEQJZ-UHFFFAOYSA-N
Compound name
benzyl-[2-[3,5-bis[2-[benzyl(dimethyl)azaniumyl]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.4023 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.40958 256.3
[M+Na]+ 638.39152 257.2
[M-H]- 614.39502 267.1
[M+NH4]+ 633.43612 253.9
[M+K]+ 654.36546 235.2
[M+H-H2O]+ 598.39956 247.7
[M+HCOO]- 660.40050 271.1
[M+CH3COO]- 674.41615 256.9
[M+Na-2H]- 636.37697 268.7
[M]+ 615.40175 257.7
[M]- 615.40285 257.7
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.