PubChemLite - Schembl31469130 (C69H130O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-40-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,40,66H,4-17,19-20,22-26,28-39,41-65H2,1-3H3/b21-18-,40-27-

InChIKey

UODATYSWMOTXEG-IEMJZMISSA-N

Compound name

[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 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]+	1055.9940	354.4
[M+Na]+	1077.9759	356.5
[M-H]-	1053.9794	333.2
[M+NH4]+	1073.0205	361.9
[M+K]+	1093.9499	370.4
[M+H-H2O]+	1037.9840	353.7
[M+HCOO]-	1099.9849	346.2
[M+CH3COO]-	1114.0006	344.9
[M+Na-2H]-	1075.9614	328.4
[M]+	1054.9862	358.0
[M]-	1054.9872	358.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1055.9940

354.4

[M+Na]+

1077.9759

356.5

[M-H]-

1053.9794

333.2

[M+NH4]+

1073.0205

361.9

[M+K]+

1093.9499

370.4

[M+H-H2O]+

1037.9840

353.7

[M+HCOO]-

1099.9849

346.2

[M+CH3COO]-

1114.0006

344.9

[M+Na-2H]-

1075.9614

328.4

[M]+

1054.9862

358.0

[M]-

1054.9872

358.0

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

Schembl31469130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe