CID 59906

Ammonium, n-benzyl-n'-(o-chlorobenzyl)-n,n'-(oxalylbis(iminoethylene))bis(n,n-diethyl-, dichloride

Structural Information

Molecular Formula
C28H43ClN4O2
SMILES
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2
InChI
InChI=1S/C28H41ClN4O2/c1-5-32(6-2,22-24-14-10-9-11-15-24)20-18-30-27(34)28(35)31-19-21-33(7-3,8-4)23-25-16-12-13-17-26(25)29/h9-17H,5-8,18-23H2,1-4H3/p+2
InChIKey
ZXGXIUAQBFZDKS-UHFFFAOYSA-P
Compound name
benzyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.30746 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.31474 225.8
[M+Na]+ 525.29668 225.0
[M-H]- 501.30018 232.6
[M+NH4]+ 520.34128 232.8
[M+K]+ 541.27062 209.1
[M+H-H2O]+ 485.30472 221.4
[M+HCOO]- 547.30566 242.0
[M+CH3COO]- 561.32131 241.2
[M+Na-2H]- 523.28213 232.3
[M]+ 502.30691 228.6
[M]- 502.30801 228.6
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.