PubChemLite - Schembl29526082 (C44H74O12S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C44H74O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(46)56-40(35-53-44-43(49)42(48)41(47)37(54-44)36-57(50,51)52)55-38(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,26,28,37,40-44,47-49H,3-4,6,8-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,50,51,52)/b7-5-,13-11-,18-17-,22-20-,28-26-/t37-,40?,41-,42+,43-,44+/m1/s1

InChIKey

UWYUUTATFZTCJJ-BTWYUUBRSA-N

Compound name

[(2S,3S,4S,5R,6S)-6-[2-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

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]+	827.49738	291.0
[M+Na]+	849.47932	291.8
[M-H]-	825.48282	285.8
[M+NH4]+	844.52392	295.5
[M+K]+	865.45326	294.5
[M+H-H2O]+	809.48736	288.7
[M+HCOO]-	871.48830	299.5
[M+CH3COO]-	885.50395	290.1
[M+Na-2H]-	847.46477	269.6
[M]+	826.48955	291.8
[M]-	826.49065	291.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

827.49738

291.0

[M+Na]+

849.47932

291.8

[M-H]-

825.48282

285.8

[M+NH4]+

844.52392

295.5

[M+K]+

865.45326

294.5

[M+H-H2O]+

809.48736

288.7

[M+HCOO]-

871.48830

299.5

[M+CH3COO]-

885.50395

290.1

[M+Na-2H]-

847.46477

269.6

[M]+

826.48955

291.8

[M]-

826.49065

291.8

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

Schembl29526082

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe