CID 13222874

Ammonium, (2-(p-(5-(isobutylcarbamoyl)-2-octyloxybenzamido)benzamido)ethyl)triethyl-, iodide

Structural Information

Molecular Formula
C35H55N4O4
SMILES
CCCCCCCCOC1=C(C=C(C=C1)C(=O)NCC(C)C)C(=O)NC2=CC=C(C=C2)C(=O)NCC[N+](CC)(CC)CC
InChI
InChI=1S/C35H54N4O4/c1-7-11-12-13-14-15-24-43-32-21-18-29(34(41)37-26-27(5)6)25-31(32)35(42)38-30-19-16-28(17-20-30)33(40)36-22-23-39(8-2,9-3)10-4/h16-21,25,27H,7-15,22-24,26H2,1-6H3,(H2-,36,37,38,40,41,42)/p+1
InChIKey
VISKXXYQOIBCAF-UHFFFAOYSA-O
Compound name
triethyl-[2-[[4-[[5-(2-methylpropylcarbamoyl)-2-octoxybenzoyl]amino]benzoyl]amino]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.4223 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.42958 255.5
[M+Na]+ 618.41152 251.5
[M-H]- 594.41502 260.3
[M+NH4]+ 613.45612 257.1
[M+K]+ 634.38546 242.7
[M+H-H2O]+ 578.41956 246.3
[M+HCOO]- 640.42050 262.9
[M+CH3COO]- 654.43615 269.6
[M+Na-2H]- 616.39697 252.3
[M]+ 595.42175 260.1
[M]- 595.42285 260.1
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.