PubChemLite - Schembl29651442 (C71H128O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C71H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h17,20,26,29,36,39,45,48,54,57,68H,4-16,18-19,21-25,27-28,30-35,37-38,40-44,46-47,49-53,55-56,58-67H2,1-3H3/b20-17-,29-26-,39-36-,48-45-,57-54-/t68-/m1/s1

InChIKey

NQQJGWJAQHYVDK-YUXLNRFSSA-N

Compound name

[(2S)-1-docosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] tetracosanoate

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]+	1077.9784	353.3
[M+Na]+	1099.9603	356.9
[M-H]-	1075.9638	333.9
[M+NH4]+	1095.0049	361.7
[M+K]+	1115.9343	370.2
[M+H-H2O]+	1059.9684	352.7
[M+HCOO]-	1121.9693	347.0
[M+CH3COO]-	1135.9850	347.0
[M+Na-2H]-	1097.9458	328.3
[M]+	1076.9706	356.7
[M]-	1076.9716	356.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1077.9784

353.3

[M+Na]+

1099.9603

356.9

[M-H]-

1075.9638

333.9

[M+NH4]+

1095.0049

361.7

[M+K]+

1115.9343

370.2

[M+H-H2O]+

1059.9684

352.7

[M+HCOO]-

1121.9693

347.0

[M+CH3COO]-

1135.9850

347.0

[M+Na-2H]-

1097.9458

328.3

[M]+

1076.9706

356.7

[M]-

1076.9716

356.7

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

Schembl29651442

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe