PubChemLite - Dicetyl dimer dilinoleate (C68H128O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CC1C(C=CC(C1CCCCCC)CCCCCC)CCCCCCCC(=O)OCCCCCCCCCCCCCCCC

InChI

InChI=1S/C68H128O4/c1-5-9-13-17-19-21-23-25-27-29-31-36-43-51-61-71-67(69)57-49-41-35-33-34-40-48-56-66-64(60-59-63(53-45-15-11-7-3)65(66)55-47-16-12-8-4)54-46-39-38-42-50-58-68(70)72-62-52-44-37-32-30-28-26-24-22-20-18-14-10-6-2/h48,56,59-60,63-66H,5-47,49-55,57-58,61-62H2,1-4H3

InChIKey

IVSJVQWAEPLPNK-UHFFFAOYSA-N

Compound name

hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate

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]+	1009.9885	345.8
[M+Na]+	1031.9705	348.3
[M-H]-	1007.9740	321.7
[M+NH4]+	1027.0151	348.7
[M+K]+	1047.9444	360.0
[M+H-H2O]+	991.97852	344.6
[M+HCOO]-	1053.9795	347.4
[M+CH3COO]-	1067.9951	343.2
[M+Na-2H]-	1029.9559	319.6
[M]+	1008.9807	347.1
[M]-	1008.9818	347.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1009.9885

345.8

[M+Na]+

1031.9705

348.3

[M-H]-

1007.9740

321.7

[M+NH4]+

1027.0151

348.7

[M+K]+

1047.9444

360.0

[M+H-H2O]+

991.97852

344.6

[M+HCOO]-

1053.9795

347.4

[M+CH3COO]-

1067.9951

343.2

[M+Na-2H]-

1029.9559

319.6

[M]+

1008.9807

347.1

[M]-

1008.9818

347.1

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

Dicetyl dimer dilinoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe