PubChemLite - 124538-05-2 (C47H68O5)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C47H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,45,48H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-

InChIKey

MXYFTPKXCFFQRG-GZSOIYOPSA-N

Compound name

[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	713.51393	270.5
[M+Na]+	735.49587	280.4
[M-H]-	711.49937	262.0
[M+NH4]+	730.54047	276.2
[M+K]+	751.46981	280.8
[M+H-H2O]+	695.50391	270.0
[M+HCOO]-	757.50485	278.3
[M+CH3COO]-	771.52050	276.9
[M+Na-2H]-	733.48132	255.5
[M]+	712.50610	267.6
[M]-	712.50720	267.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

713.51393

270.5

[M+Na]+

735.49587

280.4

[M-H]-

711.49937

262.0

[M+NH4]+

730.54047

276.2

[M+K]+

751.46981

280.8

[M+H-H2O]+

695.50391

270.0

[M+HCOO]-

757.50485

278.3

[M+CH3COO]-

771.52050

276.9

[M+Na-2H]-

733.48132

255.5

[M]+

712.50610

267.6

[M]-

712.50720

267.6

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

124538-05-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe