PubChemLite - 68189-22-0 (C45H89N4O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)NCCN(CCC#[N+]CC)CCNC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C45H88N4O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(50)47-39-42-49(41-35-38-46-6-3)43-40-48-45(51)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-37,39-43H2,1-3H3,(H-,47,48,50,51)/p+1

InChIKey

CZPPZJAOROQZHD-UHFFFAOYSA-O

Compound name

3-[bis[2-(octadecanoylamino)ethyl]amino]-N-ethylpropanenitrilium

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]+	718.70583	316.7
[M+Na]+	740.68777	325.3
[M-H]-	716.69127	309.2
[M+NH4]+	735.73237	318.4
[M+K]+	756.66171	324.9
[M+H-H2O]+	700.69581	310.6
[M+HCOO]-	762.69675	315.7
[M+CH3COO]-	776.71240	293.3
[M+Na-2H]-	738.67322	299.1
[M]+	717.69800	308.7
[M]-	717.69910	308.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.70583

316.7

[M+Na]+

740.68777

325.3

[M-H]-

716.69127

309.2

[M+NH4]+

735.73237

318.4

[M+K]+

756.66171

324.9

[M+H-H2O]+

700.69581

310.6

[M+HCOO]-

762.69675

315.7

[M+CH3COO]-

776.71240

293.3

[M+Na-2H]-

738.67322

299.1

[M]+

717.69800

308.7

[M]-

717.69910

308.7

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

68189-22-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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