PubChemLite - 51946-06-6 (C44H91N5O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C44H91N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)48-41-39-46-37-35-45-36-38-47-40-42-49-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-47H,3-42H2,1-2H3,(H,48,50)(H,49,51)

InChIKey

WHUNDDWVZDKWHZ-UHFFFAOYSA-N

Compound name

N-[2-[2-[2-[2-(octadecanoylamino)ethylamino]ethylamino]ethylamino]ethyl]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]+	722.72458	316.6
[M+Na]+	744.70652	326.2
[M-H]-	720.71002	307.3
[M+NH4]+	739.75112	311.8
[M+K]+	760.68046	325.8
[M+H-H2O]+	704.71456	310.3
[M+HCOO]-	766.71550	308.5
[M+CH3COO]-	780.73115	304.3
[M+Na-2H]-	742.69197	294.4
[M]+	721.71675	304.2
[M]-	721.71785	304.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.72458

316.6

[M+Na]+

744.70652

326.2

[M-H]-

720.71002

307.3

[M+NH4]+

739.75112

311.8

[M+K]+

760.68046

325.8

[M+H-H2O]+

704.71456

310.3

[M+HCOO]-

766.71550

308.5

[M+CH3COO]-

780.73115

304.3

[M+Na-2H]-

742.69197

294.4

[M]+

721.71675

304.2

[M]-

721.71785

304.2

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

51946-06-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe