CID 51939

Ammonium, bicarbamoylditrimethylenebis((p-chlorobenzyl)diethyl-, dichloride

Structural Information

Molecular Formula
C30H46Cl2N4O2
SMILES
CC[N+](CC)(CCCNC(=O)C(=O)NCCC[N+](CC)(CC)CC1=CC=C(C=C1)Cl)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C30H44Cl2N4O2/c1-5-35(6-2,23-25-11-15-27(31)16-12-25)21-9-19-33-29(37)30(38)34-20-10-22-36(7-3,8-4)24-26-13-17-28(32)18-14-26/h11-18H,5-10,19-24H2,1-4H3/p+2
InChIKey
NXBAAIDBEGBYCP-UHFFFAOYSA-P
Compound name
(4-chlorophenyl)methyl-[3-[[2-[3-[(4-chlorophenyl)methyl-diethylazaniumyl]propylamino]-2-oxoacetyl]amino]propyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.2998 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.30708 242.3
[M+Na]+ 587.28902 241.6
[M-H]- 563.29252 248.0
[M+NH4]+ 582.33362 247.5
[M+K]+ 603.26296 224.5
[M+H-H2O]+ 547.29706 238.2
[M+HCOO]- 609.29800 252.8
[M+CH3COO]- 623.31365 251.3
[M+Na-2H]- 585.27447 246.1
[M]+ 564.29925 247.5
[M]- 564.30035 247.5
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.