PubChemLite - Distearyl dimer dilinoleate (C72H136O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CC1C(C=CC(C1CCCCCC)CCCCCC)CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C72H136O4/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-40-47-55-65-75-71(73)61-53-45-39-37-38-44-52-60-70-68(64-63-67(57-49-15-11-7-3)69(70)59-51-16-12-8-4)58-50-43-42-46-54-62-72(74)76-66-56-48-41-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h52,60,63-64,67-70H,5-51,53-59,61-62,65-66H2,1-4H3

InChIKey

QAULRAMPYGGWGI-UHFFFAOYSA-N

Compound name

octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-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]+	1066.0511	356.6
[M+Na]+	1088.0330	358.5
[M-H]-	1064.0365	331.1
[M+NH4]+	1083.0776	359.6
[M+K]+	1104.0070	371.8
[M+H-H2O]+	1048.0411	355.1
[M+HCOO]-	1110.0420	356.9
[M+CH3COO]-	1124.0577	352.3
[M+Na-2H]-	1086.0185	329.1
[M]+	1065.0433	358.5
[M]-	1065.0443	358.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1066.0511

356.6

[M+Na]+

1088.0330

358.5

[M-H]-

1064.0365

331.1

[M+NH4]+

1083.0776

359.6

[M+K]+

1104.0070

371.8

[M+H-H2O]+

1048.0411

355.1

[M+HCOO]-

1110.0420

356.9

[M+CH3COO]-

1124.0577

352.3

[M+Na-2H]-

1086.0185

329.1

[M]+

1065.0433

358.5

[M]-

1065.0443

358.5

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

Distearyl dimer dilinoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe