Diacylglycerol(16:1/0:0/24:1) (C43H80O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C43H80O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-43(46)48-40-41(44)39-47-42(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,25,27,41,44H,3-16,19-24,26,28-40H2,1-2H3/b18-17-,27-25-/t41-/m1/s1

InChIKey

NEXDQERTOHTMNN-YIQYFXHQSA-N

Compound name

[(2S)-3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropyl] (Z)-tetracos-15-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]+	677.607876	275.5
[M+Na]+	699.589818	280.0
[M-H]-	675.593324	260.3
[M+NH4]+	694.634423	277.9
[M+K]+	715.563758	283.5
[M+H-H2O]+	659.597860	274.9
[M+HCOO]-	721.598801	276.3
[M+CH3COO]-	735.614451	277.8
[M+Na-2H]-	697.575266	257.1
[M]+	676.60005142	274.5
[M]-	676.60114858	274.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.607876

275.5

[M+Na]+

699.589818

280.0

[M-H]-

675.593324

260.3

[M+NH4]+

694.634423

277.9

[M+K]+

715.563758

283.5

[M+H-H2O]+

659.597860

274.9

[M+HCOO]-

721.598801

276.3

[M+CH3COO]-

735.614451

277.8

[M+Na-2H]-

697.575266

257.1

[M]+

676.60005142

274.5

[M]-

676.60114858

274.5

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

Diacylglycerol(16:1/0:0/24:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe