PubChemLite - Neopentyl glycol dioleate (C41H76O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(C)C

InChI

InChI=1S/C41H76O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)44-37-41(3,4)38-45-40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-38H2,1-4H3/b21-19-,22-20-

InChIKey

AMZKGJLFYCZDMJ-WRBBJXAJSA-N

Compound name

[2,2-dimethyl-3-[(Z)-octadec-9-enoyl]oxypropyl] (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]+	633.58162	264.3
[M+Na]+	655.56356	265.7
[M+NH4]+	650.60816	265.2
[M+K]+	671.53750	265.0
[M-H]-	631.56706	248.3
[M+Na-2H]-	653.54901	262.6
[M]+	632.57379	260.4
[M]-	632.57489	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.58162

264.3

[M+Na]+

655.56356

265.7

[M+NH4]+

650.60816

265.2

[M+K]+

671.53750

265.0

[M-H]-

631.56706

248.3

[M+Na-2H]-

653.54901

262.6

[M]+

632.57379

260.4

[M]-

632.57489

260.4

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

Neopentyl glycol dioleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe