PubChemLite - Dioctyldodecyl dimer dilinoleate (C76H148O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC

InChI

InChI=1S/C76H148O4/c1-5-9-13-17-21-49-55-61-67-73(65-59-53-19-15-11-7-3)71-79-75(77)69-63-57-51-47-45-43-41-39-37-35-33-31-29-27-25-23-24-26-28-30-32-34-36-38-40-42-44-46-48-52-58-64-70-76(78)80-72-74(66-60-54-20-16-12-8-4)68-62-56-50-22-18-14-10-6-2/h23-24,73-74H,5-22,25-72H2,1-4H3/b24-23-

InChIKey

IHURUMZMADFAGS-VHXPQNKSSA-N

Compound name

bis(2-octyldodecyl) (Z)-hexatriacont-18-enedioate

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]+	1126.1451	371.2
[M+Na]+	1148.1270	372.1
[M-H]-	1124.1305	344.8
[M+NH4]+	1143.1716	376.7
[M+K]+	1164.1010	389.8
[M+H-H2O]+	1108.1351	369.6
[M+HCOO]-	1170.1360	359.3
[M+CH3COO]-	1184.1517	359.8
[M+Na-2H]-	1146.1125	342.9
[M]+	1125.1373	375.1
[M]-	1125.1383	375.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1126.1451

371.2

[M+Na]+

1148.1270

372.1

[M-H]-

1124.1305

344.8

[M+NH4]+

1143.1716

376.7

[M+K]+

1164.1010

389.8

[M+H-H2O]+

1108.1351

369.6

[M+HCOO]-

1170.1360

359.3

[M+CH3COO]-

1184.1517

359.8

[M+Na-2H]-

1146.1125

342.9

[M]+

1125.1373

375.1

[M]-

1125.1383

375.1

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

Dioctyldodecyl dimer dilinoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe