PubChemLite - (z)-n-[3-[2,6-dibromo-4-[2-[[(z)-octadec-9-enoyl]amino]ethyl]phenoxy]propyl]octadec-9-enamide (C47H80Br2N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)NCCCOC1=C(C=C(C=C1Br)CCNC(=O)CCCCCCC/C=C\CCCCCCCC)Br

InChI

InChI=1S/C47H80Br2N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-45(52)50-37-33-39-54-47-43(48)40-42(41-44(47)49)36-38-51-46(53)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40-41H,3-16,21-39H2,1-2H3,(H,50,52)(H,51,53)/b19-17-,20-18-

InChIKey

ZNCRADARGIENRV-CLFAGFIQSA-N

Compound name

(Z)-N-[3-[2,6-dibromo-4-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]phenoxy]propyl]octadec-9-enamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	879.46083	330.2
[M+Na]+	901.44277	337.4
[M-H]-	877.44627	320.8
[M+NH4]+	896.48737	331.2
[M+K]+	917.41671	338.1
[M+H-H2O]+	861.45081	328.5
[M+HCOO]-	923.45175	333.4
[M+CH3COO]-	937.46740	293.4
[M+Na-2H]-	899.42822	313.8
[M]+	878.45300	323.8
[M]-	878.45410	323.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

879.46083

330.2

[M+Na]+

901.44277

337.4

[M-H]-

877.44627

320.8

[M+NH4]+

896.48737

331.2

[M+K]+

917.41671

338.1

[M+H-H2O]+

861.45081

328.5

[M+HCOO]-

923.45175

333.4

[M+CH3COO]-

937.46740

293.4

[M+Na-2H]-

899.42822

313.8

[M]+

878.45300

323.8

[M]-

878.45410

323.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(z)-n-[3-[2,6-dibromo-4-[2-[[(z)-octadec-9-enoyl]amino]ethyl]phenoxy]propyl]octadec-9-enamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe