PubChemLite - Chebi:157644 (C50H99NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O

InChI

InChI=1S/C50H99NO4/c1-2-3-4-5-6-7-8-26-29-32-35-38-41-44-49(54)48(47-53)51-50(55)45-42-39-36-33-30-27-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-28-31-34-37-40-43-46-52/h41,44,48-49,52-54H,2-40,42-43,45-47H2,1H3,(H,51,55)/b44-41+/t48-,49+/m0/s1

InChIKey

KTUFFKGQVWCEJY-FUEXHLDUSA-N

Compound name

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide

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]+	778.76468	304.9
[M+Na]+	800.74662	306.4
[M-H]-	776.75012	286.1
[M+NH4]+	795.79122	300.2
[M+K]+	816.72056	313.0
[M+H-H2O]+	760.75466	299.8
[M+HCOO]-	822.75560	295.7
[M+CH3COO]-	836.77125	297.5
[M+Na-2H]-	798.73207	280.9
[M]+	777.75685	299.2
[M]-	777.75795	299.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.76468

304.9

[M+Na]+

800.74662

306.4

[M-H]-

776.75012

286.1

[M+NH4]+

795.79122

300.2

[M+K]+

816.72056

313.0

[M+H-H2O]+

760.75466

299.8

[M+HCOO]-

822.75560

295.7

[M+CH3COO]-

836.77125

297.5

[M+Na-2H]-

798.73207

280.9

[M]+

777.75685

299.2

[M]-

777.75795

299.2

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

Chebi:157644

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe