PubChemLite - Hexamethylene bis-hydroxystearamide (C42H84N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCC(CCCCCC)O)O

InChI

InChI=1S/C42H84N2O4/c1-3-5-7-23-31-39(45)33-25-17-13-9-11-15-19-27-35-41(47)43-37-29-21-22-30-38-44-42(48)36-28-20-16-12-10-14-18-26-34-40(46)32-24-8-6-4-2/h39-40,45-46H,3-38H2,1-2H3,(H,43,47)(H,44,48)

InChIKey

CXPIOTOKMJNFSA-UHFFFAOYSA-N

Compound name

12-hydroxy-N-[6-(12-hydroxyoctadecanoylamino)hexyl]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]+	681.65038	287.3
[M+Na]+	703.63232	292.6
[M-H]-	679.63582	275.7
[M+NH4]+	698.67692	285.6
[M+K]+	719.60626	295.4
[M+H-H2O]+	663.64036	283.7
[M+HCOO]-	725.64130	278.3
[M+CH3COO]-	739.65695	284.3
[M+Na-2H]-	701.61777	267.1
[M]+	680.64255	280.3
[M]-	680.64365	280.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.65038

287.3

[M+Na]+

703.63232

292.6

[M-H]-

679.63582

275.7

[M+NH4]+

698.67692

285.6

[M+K]+

719.60626

295.4

[M+H-H2O]+

663.64036

283.7

[M+HCOO]-

725.64130

278.3

[M+CH3COO]-

739.65695

284.3

[M+Na-2H]-

701.61777

267.1

[M]+

680.64255

280.3

[M]-

680.64365

280.3

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

Hexamethylene bis-hydroxystearamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe