CID 3076883

132684-36-7

Structural Information

Molecular Formula
C36H51N6O3
SMILES
C[N+](C)(CCOC1=NC(=NC(=N1)OCC[N+](C)(C)CC2=CC=CC=C2)OCC[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)22-25-43-34-37-35(44-26-23-41(3,4)29-32-18-12-8-13-19-32)39-36(38-34)45-27-24-42(5,6)30-33-20-14-9-15-21-33/h7-21H,22-30H2,1-6H3/q+3
InChIKey
PLMBWSZPFCFCHS-UHFFFAOYSA-N
Compound name
benzyl-[2-[[4,6-bis[2-[benzyl(dimethyl)azaniumyl]ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.4023 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.40958 254.6
[M+Na]+ 638.39152 252.3
[M-H]- 614.39502 264.2
[M+NH4]+ 633.43612 251.5
[M+K]+ 654.36546 231.7
[M+H-H2O]+ 598.39956 245.3
[M+HCOO]- 660.40050 269.0
[M+CH3COO]- 674.41615 256.6
[M+Na-2H]- 636.37697 269.0
[M]+ 615.40175 256.8
[M]- 615.40285 256.8
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.