PubChemLite - Linoleyl linolenate (C36H62O2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C36H62O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20H,3-5,7,9-10,15-16,21-35H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-

InChIKey

WBOOWOSHLDPENH-DYXXURTGSA-N

Compound name

[(9Z,12Z)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	527.48228	243.2
[M+Na]+	549.46422	251.6
[M-H]-	525.46772	227.6
[M+NH4]+	544.50882	243.2
[M+K]+	565.43816	250.5
[M+H-H2O]+	509.47226	243.0
[M+HCOO]-	571.47320	254.6
[M+CH3COO]-	585.48885	252.0
[M+Na-2H]-	547.44967	229.4
[M]+	526.47445	243.0
[M]-	526.47555	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.48228

243.2

[M+Na]+

549.46422

251.6

[M-H]-

525.46772

227.6

[M+NH4]+

544.50882

243.2

[M+K]+

565.43816

250.5

[M+H-H2O]+

509.47226

243.0

[M+HCOO]-

571.47320

254.6

[M+CH3COO]-

585.48885

252.0

[M+Na-2H]-

547.44967

229.4

[M]+

526.47445

243.0

[M]-

526.47555

243.0

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

Linoleyl linolenate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe