PubChemLite - Diisostearyl dimer dilinoleate (C72H136O4)

Structural Information

Molecular Formula

SMILES

CCCCCCC1C=CC(C(C1CCCCCC)C=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C)CCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C72H136O4/c1-7-9-11-45-55-67-61-62-68(56-46-37-34-40-50-60-72(74)76-64-52-42-33-26-22-18-14-16-20-24-29-36-44-54-66(5)6)70(69(67)57-47-12-10-8-2)58-48-38-30-27-31-39-49-59-71(73)75-63-51-41-32-25-21-17-13-15-19-23-28-35-43-53-65(3)4/h48,58,61-62,65-70H,7-47,49-57,59-60,63-64H2,1-6H3

InChIKey

VRACDWUCKIDHCO-UHFFFAOYSA-N

Compound name

16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-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	354.8
[M+Na]+	1088.0330	357.8
[M-H]-	1064.0365	332.5
[M+NH4]+	1083.0776	361.1
[M+K]+	1104.0070	372.1
[M+H-H2O]+	1048.0411	354.6
[M+HCOO]-	1110.0420	350.4
[M+CH3COO]-	1124.0577	353.2
[M+Na-2H]-	1086.0185	328.8
[M]+	1065.0433	357.4
[M]-	1065.0443	357.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1066.0511

354.8

[M+Na]+

1088.0330

357.8

[M-H]-

1064.0365

332.5

[M+NH4]+

1083.0776

361.1

[M+K]+

1104.0070

372.1

[M+H-H2O]+

1048.0411

354.6

[M+HCOO]-

1110.0420

350.4

[M+CH3COO]-

1124.0577

353.2

[M+Na-2H]-

1086.0185

328.8

[M]+

1065.0433

357.4

[M]-

1065.0443

357.4

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

Diisostearyl dimer dilinoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe