PubChemLite - Dioleoyl phthalate (C44H74O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C44H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47-43(45)41-37-33-34-38-42(41)44(46)48-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-34,37-38H,3-16,21-32,35-36,39-40H2,1-2H3/b19-17-,20-18-

InChIKey

QQPNYVCOOUFXOA-CLFAGFIQSA-N

Compound name

bis[(Z)-octadec-9-enyl] benzene-1,2-dicarboxylate

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]+	667.56598	259.1
[M+Na]+	689.54792	267.1
[M-H]-	665.55142	243.7
[M+NH4]+	684.59252	262.2
[M+K]+	705.52186	266.9
[M+H-H2O]+	649.55596	260.9
[M+HCOO]-	711.55690	269.9
[M+CH3COO]-	725.57255	278.0
[M+Na-2H]-	687.53337	243.6
[M]+	666.55815	259.5
[M]-	666.55925	259.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.56598

259.1

[M+Na]+

689.54792

267.1

[M-H]-

665.55142

243.7

[M+NH4]+

684.59252

262.2

[M+K]+

705.52186

266.9

[M+H-H2O]+

649.55596

260.9

[M+HCOO]-

711.55690

269.9

[M+CH3COO]-

725.57255

278.0

[M+Na-2H]-

687.53337

243.6

[M]+

666.55815

259.5

[M]-

666.55925

259.5

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

Dioleoyl phthalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe