CID 117730

Diethylmethyl(2-(4-(2-decyloxybenzamido)benzoyloxy)ethyl)ammonium iodide

Structural Information

Molecular Formula
C31H47N2O4
SMILES
CCCCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC
InChI
InChI=1S/C31H46N2O4/c1-5-8-9-10-11-12-13-16-24-36-29-18-15-14-17-28(29)30(34)32-27-21-19-26(20-22-27)31(35)37-25-23-33(4,6-2)7-3/h14-15,17-22H,5-13,16,23-25H2,1-4H3/p+1
InChIKey
AKIYNUDWTHYIAH-UHFFFAOYSA-O
Compound name
2-[4-[(2-decoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.35358 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.36086 235.9
[M+Na]+ 534.34280 235.0
[M-H]- 510.34630 241.2
[M+NH4]+ 529.38740 241.7
[M+K]+ 550.31674 225.3
[M+H-H2O]+ 494.35084 227.3
[M+HCOO]- 556.35178 254.7
[M+CH3COO]- 570.36743 246.9
[M+Na-2H]- 532.32825 235.8
[M]+ 511.35303 242.3
[M]- 511.35413 242.3
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.