Pentaerythritol dioleate (C41H76O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCCCCCCCC

InChI

InChI=1S/C41H76O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-38H2,1-2H3

InChIKey

BJXXCOMGRRCAGN-UHFFFAOYSA-N

Compound name

[2,2-bis(hydroxymethyl)-3-octadec-9-enoyloxypropyl] 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]+	665.571476	265.5
[M+Na]+	687.553418	268.0
[M-H]-	663.556924	252.3
[M+NH4]+	682.598023	266.3
[M+K]+	703.527358	271.6
[M+H-H2O]+	647.561460	261.9
[M+HCOO]-	709.562401	268.7
[M+CH3COO]-	723.578051	271.5
[M+Na-2H]-	685.538866	246.9
[M]+	664.56365142	265.0
[M]-	664.56474858	265.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.571476

265.5

[M+Na]+

687.553418

268.0

[M-H]-

663.556924

252.3

[M+NH4]+

682.598023

266.3

[M+K]+

703.527358

271.6

[M+H-H2O]+

647.561460

261.9

[M+HCOO]-

709.562401

268.7

[M+CH3COO]-

723.578051

271.5

[M+Na-2H]-

685.538866

246.9

[M]+

664.56365142

265.0

[M]-

664.56474858

265.0

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

Pentaerythritol dioleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe