CID 13222860

Ammonium, diethylmethyl(2-(p-(5-(octylcarbamoyl)-2-(octyloxy)benzamido)benzamido)ethyl)-, iodide

Structural Information

Molecular Formula
C38H61N4O4
SMILES
CCCCCCCCNC(=O)C1=CC(=C(C=C1)OCCCCCCCC)C(=O)NC2=CC=C(C=C2)C(=O)NCC[N+](C)(CC)CC
InChI
InChI=1S/C38H60N4O4/c1-6-10-12-14-16-18-26-39-37(44)32-22-25-35(46-29-19-17-15-13-11-7-2)34(30-32)38(45)41-33-23-20-31(21-24-33)36(43)40-27-28-42(5,8-3)9-4/h20-25,30H,6-19,26-29H2,1-5H3,(H2-,39,40,41,43,44,45)/p+1
InChIKey
LHDFONMZVILFPT-UHFFFAOYSA-O
Compound name
diethyl-methyl-[2-[[4-[[2-octoxy-5-(octylcarbamoyl)benzoyl]amino]benzoyl]amino]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.4693 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.47658 268.0
[M+Na]+ 660.45852 262.9
[M-H]- 636.46202 272.1
[M+NH4]+ 655.50312 266.9
[M+K]+ 676.43246 252.8
[M+H-H2O]+ 620.46656 257.9
[M+HCOO]- 682.46750 275.5
[M+CH3COO]- 696.48315 277.3
[M+Na-2H]- 658.44397 264.5
[M]+ 637.46875 274.2
[M]- 637.46985 274.2
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.