CID 117732

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

Structural Information

Molecular Formula
C33H51N2O4
SMILES
CCCCCCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC
InChI
InChI=1S/C33H50N2O4/c1-5-8-9-10-11-12-13-14-15-18-26-38-31-20-17-16-19-30(31)32(36)34-29-23-21-28(22-24-29)33(37)39-27-25-35(4,6-2)7-3/h16-17,19-24H,5-15,18,25-27H2,1-4H3/p+1
InChIKey
VJVDCPVBOVACGX-UHFFFAOYSA-O
Compound name
2-[4-[(2-dodecoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.3849 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.39218 244.7
[M+Na]+ 562.37412 243.0
[M-H]- 538.37762 249.7
[M+NH4]+ 557.41872 249.4
[M+K]+ 578.34806 232.8
[M+H-H2O]+ 522.38216 235.8
[M+HCOO]- 584.38310 262.8
[M+CH3COO]- 598.39875 252.6
[M+Na-2H]- 560.35957 243.7
[M]+ 539.38435 251.9
[M]- 539.38545 251.9
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.