PubChemLite - N-[3-[2,6-dibromo-4-[2-(octadecanoylamino)ethyl]phenoxy]propyl]octadecanamide (C47H84Br2N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)NCCCOC1=C(C=C(C=C1Br)CCNC(=O)CCCCCCCCCCCCCCCCC)Br

InChI

InChI=1S/C47H84Br2N2O3/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/h40-41H,3-39H2,1-2H3,(H,50,52)(H,51,53)

InChIKey

VFUTTYXBPIODEW-UHFFFAOYSA-N

Compound name

N-[3-[2,6-dibromo-4-[2-(octadecanoylamino)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]+	883.49214	333.5
[M+Na]+	905.47408	339.9
[M-H]-	881.47758	322.9
[M+NH4]+	900.51868	334.1
[M+K]+	921.44802	341.2
[M+H-H2O]+	865.48212	331.8
[M+HCOO]-	927.48306	335.4
[M+CH3COO]-	941.49871	295.0
[M+Na-2H]-	903.45953	316.4
[M]+	882.48431	327.5
[M]-	882.48541	327.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

883.49214

333.5

[M+Na]+

905.47408

339.9

[M-H]-

881.47758

322.9

[M+NH4]+

900.51868

334.1

[M+K]+

921.44802

341.2

[M+H-H2O]+

865.48212

331.8

[M+HCOO]-

927.48306

335.4

[M+CH3COO]-

941.49871

295.0

[M+Na-2H]-

903.45953

316.4

[M]+

882.48431

327.5

[M]-

882.48541

327.5

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-(octadecanoylamino)ethyl]phenoxy]propyl]octadecanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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