PubChemLite - N-[3-[2,6-dibromo-4-[2-(tetradecanoylamino)ethyl]phenoxy]propyl]tetradecanamide (C39H68Br2N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)NCCCOC1=C(C=C(C=C1Br)CCNC(=O)CCCCCCCCCCCCC)Br

InChI

InChI=1S/C39H68Br2N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-26-37(44)42-29-25-31-46-39-35(40)32-34(33-36(39)41)28-30-43-38(45)27-24-22-20-18-16-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3,(H,42,44)(H,43,45)

InChIKey

DJUXBLNWUDPJPT-UHFFFAOYSA-N

Compound name

N-[3-[2,6-dibromo-4-[2-(tetradecanoylamino)ethyl]phenoxy]propyl]tetradecanamide

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]+	771.36698	315.1
[M+Na]+	793.34892	322.5
[M-H]-	769.35242	306.8
[M+NH4]+	788.39352	315.8
[M+K]+	809.32286	321.3
[M+H-H2O]+	753.35696	265.2
[M+HCOO]-	815.35790	319.2
[M+CH3COO]-	829.37355	279.0
[M+Na-2H]-	791.33437	256.4
[M]+	770.35915	309.1
[M]-	770.36025	309.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.36698

315.1

[M+Na]+

793.34892

322.5

[M-H]-

769.35242

306.8

[M+NH4]+

788.39352

315.8

[M+K]+

809.32286

321.3

[M+H-H2O]+

753.35696

265.2

[M+HCOO]-

815.35790

319.2

[M+CH3COO]-

829.37355

279.0

[M+Na-2H]-

791.33437

256.4

[M]+

770.35915

309.1

[M]-

770.36025

309.1

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-(tetradecanoylamino)ethyl]phenoxy]propyl]tetradecanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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