PubChemLite - Dilinoleic acid (C36H64O4)

Structural Information

Molecular Formula

SMILES

CCCCCCC1C=CC(C(C1CCCCCC)C=CCCCCCCCC(=O)O)CCCCCCCC(=O)O

InChI

InChI=1S/C36H64O4/c1-3-5-7-17-23-31-29-30-32(24-18-13-12-16-22-28-36(39)40)34(33(31)25-19-8-6-4-2)26-20-14-10-9-11-15-21-27-35(37)38/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40)

InChIKey

CIRMGZKUSBCWRL-UHFFFAOYSA-N

Compound name

10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid

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]+	561.48775	253.7
[M+Na]+	583.46969	247.9
[M-H]-	559.47319	228.9
[M+NH4]+	578.51429	240.8
[M+K]+	599.44363	241.5
[M+H-H2O]+	543.47773	244.2
[M+HCOO]-	605.47867	252.0
[M+CH3COO]-	619.49432	256.9
[M+Na-2H]-	581.45514	240.9
[M]+	560.47992	240.1
[M]-	560.48102	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.48775

253.7

[M+Na]+

583.46969

247.9

[M-H]-

559.47319

228.9

[M+NH4]+

578.51429

240.8

[M+K]+

599.44363

241.5

[M+H-H2O]+

543.47773

244.2

[M+HCOO]-

605.47867

252.0

[M+CH3COO]-

619.49432

256.9

[M+Na-2H]-

581.45514

240.9

[M]+

560.47992

240.1

[M]-

560.48102

240.1

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

Dilinoleic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe