Chebi:184509 (C51H96O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C51H96O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-49(47-55-50(52)44-41-38-35-32-29-21-18-15-12-9-6-3)48-56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h15,18,20,23,49H,4-14,16-17,19,21-22,24-48H2,1-3H3/b18-15-,23-20-/t49-/m0/s1

InChIKey

MIRPCUBTALEDQC-UHVGCUFSSA-N

Compound name

[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate

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]+	789.733046	302.5
[M+Na]+	811.714988	306.7
[M-H]-	787.718494	284.7
[M+NH4]+	806.759593	307.2
[M+K]+	827.688928	313.4
[M+H-H2O]+	771.723030	302.4
[M+HCOO]-	833.723971	302.0
[M+CH3COO]-	847.739621	301.1
[M+Na-2H]-	809.700436	281.8
[M]+	788.72522142	303.1
[M]-	788.72631858	303.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.733046

302.5

[M+Na]+

811.714988

306.7

[M-H]-

787.718494

284.7

[M+NH4]+

806.759593

307.2

[M+K]+

827.688928

313.4

[M+H-H2O]+

771.723030

302.4

[M+HCOO]-

833.723971

302.0

[M+CH3COO]-

847.739621

301.1

[M+Na-2H]-

809.700436

281.8

[M]+

788.72522142

303.1

[M]-

788.72631858

303.1

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

Chebi:184509

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe