PubChemLite - 95034-09-6 (C43H68O5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-

InChIKey

BVPIMSGTEQDXIH-XCHUKFSYSA-N

Compound name

[2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	665.51393	263.7
[M+Na]+	687.49587	271.9
[M-H]-	663.49937	253.5
[M+NH4]+	682.54047	268.2
[M+K]+	703.46981	272.6
[M+H-H2O]+	647.50391	263.5
[M+HCOO]-	709.50485	269.7
[M+CH3COO]-	723.52050	270.6
[M+Na-2H]-	685.48132	248.5
[M]+	664.50610	261.6
[M]-	664.50720	261.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.51393

263.7

[M+Na]+

687.49587

271.9

[M-H]-

663.49937

253.5

[M+NH4]+

682.54047

268.2

[M+K]+

703.46981

272.6

[M+H-H2O]+

647.50391

263.5

[M+HCOO]-

709.50485

269.7

[M+CH3COO]-

723.52050

270.6

[M+Na-2H]-

685.48132

248.5

[M]+

664.50610

261.6

[M]-

664.50720

261.6

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

95034-09-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe