CID 3039970

Diethylmethyl(2-(4-(2-octyloxybenzamido)benzamido)ethyl)ammonium bromide

Structural Information

Molecular Formula
C29H44N3O3
SMILES
CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)NCC[N+](C)(CC)CC
InChI
InChI=1S/C29H43N3O3/c1-5-8-9-10-11-14-23-35-27-16-13-12-15-26(27)29(34)31-25-19-17-24(18-20-25)28(33)30-21-22-32(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3,(H-,30,31,33,34)/p+1
InChIKey
RUTLOEGKCHRTMK-UHFFFAOYSA-O
Compound name
diethyl-methyl-[2-[[4-[(2-octoxybenzoyl)amino]benzoyl]amino]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

482.33826 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.34554 225.7
[M+Na]+ 505.32748 225.0
[M-H]- 481.33098 231.5
[M+NH4]+ 500.37208 232.5
[M+K]+ 521.30142 215.2
[M+H-H2O]+ 465.33552 217.5
[M+HCOO]- 527.33646 246.2
[M+CH3COO]- 541.35211 244.2
[M+Na-2H]- 503.31293 227.3
[M]+ 482.33771 229.5
[M]- 482.33881 229.5
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

patents stripe