CID 3039960

Diethylmethyl(2-(4-(2-(pentyl-3-oxy)benzamido)benzoyloxy)ethyl)ammonium bromide

Structural Information

Molecular Formula
C26H37N2O4
SMILES
CCC(CC)OC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC
InChI
InChI=1S/C26H36N2O4/c1-6-22(7-2)32-24-13-11-10-12-23(24)25(29)27-21-16-14-20(15-17-21)26(30)31-19-18-28(5,8-3)9-4/h10-17,22H,6-9,18-19H2,1-5H3/p+1
InChIKey
NPENGUGMLLSREE-UHFFFAOYSA-O
Compound name
diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.27533 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.28261 212.7
[M+Na]+ 464.26455 213.9
[M-H]- 440.26805 219.3
[M+NH4]+ 459.30915 221.5
[M+K]+ 480.23849 205.8
[M+H-H2O]+ 424.27259 205.4
[M+HCOO]- 486.27353 232.4
[M+CH3COO]- 500.28918 233.1
[M+Na-2H]- 462.25000 214.2
[M]+ 441.27478 216.9
[M]- 441.27588 216.9
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.