PubChemLite - 1,3-diolein (C39H72O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-

InChIKey

DRAWQKGUORNASA-CLFAGFIQSA-N

Compound name

[2-hydroxy-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]+	621.54524	264.9
[M+Na]+	643.52718	266.0
[M+NH4]+	638.57178	265.5
[M+K]+	659.50112	266.1
[M-H]-	619.53068	250.6
[M+Na-2H]-	641.51263	263.5
[M]+	620.53741	261.3
[M]-	620.53851	261.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.54524

264.9

[M+Na]+

643.52718

266.0

[M+NH4]+

638.57178

265.5

[M+K]+

659.50112

266.1

[M-H]-

619.53068

250.6

[M+Na-2H]-

641.51263

263.5

[M]+

620.53741

261.3

[M]-

620.53851

261.3

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

1,3-diolein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe