PubChemLite - Peg-3 dioleate (C42H78O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C42H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(43)47-39-37-45-35-36-46-38-40-48-42(44)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

IFWVXSTYAPCLGQ-CLFAGFIQSA-N

Compound name

2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethyl (Z)-octadec-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]+	679.58711	276.9
[M+Na]+	701.56905	281.5
[M-H]-	677.57255	261.5
[M+NH4]+	696.61365	280.8
[M+K]+	717.54299	284.0
[M+H-H2O]+	661.57709	277.2
[M+HCOO]-	723.57803	282.1
[M+CH3COO]-	737.59368	278.3
[M+Na-2H]-	699.55450	258.6
[M]+	678.57928	277.3
[M]-	678.58038	277.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.58711

276.9

[M+Na]+

701.56905

281.5

[M-H]-

677.57255

261.5

[M+NH4]+

696.61365

280.8

[M+K]+

717.54299

284.0

[M+H-H2O]+

661.57709

277.2

[M+HCOO]-

723.57803

282.1

[M+CH3COO]-

737.59368

278.3

[M+Na-2H]-

699.55450

258.6

[M]+

678.57928

277.3

[M]-

678.58038

277.3

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

Peg-3 dioleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe