PubChemLite - Dioleyl thiodipropionate (C42H78O4S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C42H78O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3/b19-17-,20-18-

InChIKey

NTPFJSYVROWMFR-CLFAGFIQSA-N

Compound name

[(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate

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]+	679.56938	286.4
[M+Na]+	701.55132	289.8
[M-H]-	677.55482	266.1
[M+NH4]+	696.59592	287.5
[M+K]+	717.52526	293.6
[M+H-H2O]+	661.55936	285.6
[M+HCOO]-	723.56030	289.8
[M+CH3COO]-	737.57595	278.0
[M+Na-2H]-	699.53677	266.5
[M]+	678.56155	287.3
[M]-	678.56265	287.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.56938

286.4

[M+Na]+

701.55132

289.8

[M-H]-

677.55482

266.1

[M+NH4]+

696.59592

287.5

[M+K]+

717.52526

293.6

[M+H-H2O]+

661.55936

285.6

[M+HCOO]-

723.56030

289.8

[M+CH3COO]-

737.57595

278.0

[M+Na-2H]-

699.53677

266.5

[M]+

678.56155

287.3

[M]-

678.56265

287.3

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

Dioleyl thiodipropionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe