PubChemLite - Schembl29670785 (C56H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C56H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,32,34,40,43,53H,4-6,8-9,11-15,17-18,20-24,27,30-31,33,35-39,41-42,44-52H2,1-3H3/b10-7-,19-16-,26-25-,29-28-,34-32-,43-40-/t53-/m0/s1

InChIKey

LDWHFXYROBXTCC-BKUFMLQHSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-pentadecanoyloxypropyl] (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]+	865.72798	310.1
[M+Na]+	887.70992	316.6
[M-H]-	863.71342	296.9
[M+NH4]+	882.75452	318.8
[M+K]+	903.68386	323.4
[M+H-H2O]+	847.71796	310.6
[M+HCOO]-	909.71890	309.7
[M+CH3COO]-	923.73455	310.4
[M+Na-2H]-	885.69537	290.4
[M]+	864.72015	310.9
[M]-	864.72125	310.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

865.72798

310.1

[M+Na]+

887.70992

316.6

[M-H]-

863.71342

296.9

[M+NH4]+

882.75452

318.8

[M+K]+

903.68386

323.4

[M+H-H2O]+

847.71796

310.6

[M+HCOO]-

909.71890

309.7

[M+CH3COO]-

923.73455

310.4

[M+Na-2H]-

885.69537

290.4

[M]+

864.72015

310.9

[M]-

864.72125

310.9

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

Schembl29670785

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe