PubChemLite - N-[3-[2,6-dibromo-4-[2-[[(z)-octadec-9-enoyl]amino]ethyl]phenoxy]propyl]octadecanamide (C47H82Br2N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H82Br2N2O3/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/h18,20,40-41H,3-17,19,21-39H2,1-2H3,(H,50,52)(H,51,53)/b20-18-

InChIKey

QMGLJHZRXFAPLV-ZZEZOPTASA-N

Compound name

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

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]+	881.47652	331.8
[M+Na]+	903.45846	338.6
[M-H]-	879.46196	321.8
[M+NH4]+	898.50306	332.6
[M+K]+	919.43240	339.6
[M+H-H2O]+	863.46650	330.1
[M+HCOO]-	925.46744	334.4
[M+CH3COO]-	939.48309	294.2
[M+Na-2H]-	901.44391	315.1
[M]+	880.46869	325.6
[M]-	880.46979	325.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.47652

331.8

[M+Na]+

903.45846

338.6

[M-H]-

879.46196

321.8

[M+NH4]+

898.50306

332.6

[M+K]+

919.43240

339.6

[M+H-H2O]+

863.46650

330.1

[M+HCOO]-

925.46744

334.4

[M+CH3COO]-

939.48309

294.2

[M+Na-2H]-

901.44391

315.1

[M]+

880.46869

325.6

[M]-

880.46979

325.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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