PubChemLite - Gondoyl-linolenate (C40H72O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC/C=C\CCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C40H72O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,24H,3-5,7,9-11,13,15-17,19,22-23,25-39H2,1-2H3/b8-6-,14-12-,21-20-,24-18-

InChIKey

VENRANXIYUDIIM-PMDIKQDQSA-N

Compound name

[(Z)-docos-11-enyl] (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]+	585.56048	258.9
[M+Na]+	607.54242	266.0
[M-H]-	583.54592	240.9
[M+NH4]+	602.58702	258.4
[M+K]+	623.51636	267.0
[M+H-H2O]+	567.55046	258.1
[M+HCOO]-	629.55140	267.9
[M+CH3COO]-	643.56705	264.7
[M+Na-2H]-	605.52787	242.9
[M]+	584.55265	258.6
[M]-	584.55375	258.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.56048

258.9

[M+Na]+

607.54242

266.0

[M-H]-

583.54592

240.9

[M+NH4]+

602.58702

258.4

[M+K]+

623.51636

267.0

[M+H-H2O]+

567.55046

258.1

[M+HCOO]-

629.55140

267.9

[M+CH3COO]-

643.56705

264.7

[M+Na-2H]-

605.52787

242.9

[M]+

584.55265

258.6

[M]-

584.55375

258.6

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

Gondoyl-linolenate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe