PubChemLite - Trilinoleic acid (C54H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCC1C=CC(C2C1C(C(C(C2CCCCCCCC(=O)O)CCCCCCCC(=O)O)C/C=C\CCCCC)CCCCCC)CCCCCCCC(=O)O

InChI

InChI=1S/C54H96O6/c1-4-7-10-13-18-27-35-46-47(36-28-19-15-22-31-40-51(57)58)49(38-29-20-16-23-32-41-52(59)60)54-45(34-25-17-14-21-30-39-50(55)56)43-42-44(33-24-11-8-5-2)53(54)48(46)37-26-12-9-6-3/h18,27,42-49,53-54H,4-17,19-26,28-41H2,1-3H3,(H,55,56)(H,57,58)(H,59,60)/b27-18-

InChIKey

HGDXHZAMOAFILV-IMRQLAEWSA-N

Compound name

8-[7,8-bis(7-carboxyheptyl)-4,5-dihexyl-6-[(Z)-oct-2-enyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic 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]+	841.72798	300.5
[M+Na]+	863.70992	302.7
[M-H]-	839.71342	285.7
[M+NH4]+	858.75452	300.2
[M+K]+	879.68386	308.2
[M+H-H2O]+	823.71796	298.5
[M+HCOO]-	885.71890	305.5
[M+CH3COO]-	899.73455	310.3
[M+Na-2H]-	861.69537	277.9
[M]+	840.72015	297.1
[M]-	840.72125	297.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

841.72798

300.5

[M+Na]+

863.70992

302.7

[M-H]-

839.71342

285.7

[M+NH4]+

858.75452

300.2

[M+K]+

879.68386

308.2

[M+H-H2O]+

823.71796

298.5

[M+HCOO]-

885.71890

305.5

[M+CH3COO]-

899.73455

310.3

[M+Na-2H]-

861.69537

277.9

[M]+

840.72015

297.1

[M]-

840.72125

297.1

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

Trilinoleic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe