CID 3076889

132684-39-0

Structural Information

Molecular Formula
C42H63N6O3
SMILES
CC[N+](CC)(CCN1C(=O)N(C(=O)N(C1=O)CC[N+](CC)(CC)CC2=CC=CC=C2)CC[N+](CC)(CC)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C42H63N6O3/c1-7-46(8-2,34-37-22-16-13-17-23-37)31-28-43-40(49)44(29-32-47(9-3,10-4)35-38-24-18-14-19-25-38)42(51)45(41(43)50)30-33-48(11-5,12-6)36-39-26-20-15-21-27-39/h13-27H,7-12,28-36H2,1-6H3/q+3
InChIKey
XXXAHJIHSWSYFF-UHFFFAOYSA-N
Compound name
benzyl-[2-[3,5-bis[2-[benzyl(diethyl)azaniumyl]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

699.49615 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.50343 280.7
[M+Na]+ 722.48537 278.9
[M-H]- 698.48887 290.2
[M+NH4]+ 717.52997 274.9
[M+K]+ 738.45931 256.0
[M+H-H2O]+ 682.49341 270.8
[M+HCOO]- 744.49435 293.4
[M+CH3COO]- 758.51000 272.6
[M+Na-2H]- 720.47082 290.4
[M]+ 699.49560 283.7
[M]- 699.49670 283.7
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.