PubChemLite - Linolenyl linolenate (C36H60O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H60O2/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/h5-8,11-14,17-20H,3-4,9-10,15-16,21-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-

InChIKey

LZUIYJJRANHRNH-YTWBPVBXSA-N

Compound name

[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] (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]+	525.46663	241.3
[M+Na]+	547.44857	250.3
[M-H]-	523.45207	226.5
[M+NH4]+	542.49317	241.7
[M+K]+	563.42251	248.8
[M+H-H2O]+	507.45661	241.1
[M+HCOO]-	569.45755	253.5
[M+CH3COO]-	583.47320	250.7
[M+Na-2H]-	545.43402	228.0
[M]+	524.45880	240.9
[M]-	524.45990	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.46663

241.3

[M+Na]+

547.44857

250.3

[M-H]-

523.45207

226.5

[M+NH4]+

542.49317

241.7

[M+K]+

563.42251

248.8

[M+H-H2O]+

507.45661

241.1

[M+HCOO]-

569.45755

253.5

[M+CH3COO]-

583.47320

250.7

[M+Na-2H]-

545.43402

228.0

[M]+

524.45880

240.9

[M]-

524.45990

240.9

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

Linolenyl linolenate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe