PubChemLite - Linoleic anhydride (C36H62O3)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C36H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-34H2,1-2H3/b13-11-,14-12-,19-17-,20-18-

InChIKey

BDTYMGCNULYACO-MAZCIEHSSA-N

Compound name

[(9Z,12Z)-octadeca-9,12-dienoyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	543.47718	244.8
[M+Na]+	565.45912	253.2
[M-H]-	541.46262	231.4
[M+NH4]+	560.50372	247.2
[M+K]+	581.43306	252.6
[M+H-H2O]+	525.46716	245.4
[M+HCOO]-	587.46810	253.9
[M+CH3COO]-	601.48375	254.4
[M+Na-2H]-	563.44457	231.3
[M]+	542.46935	244.6
[M]-	542.47045	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.47718

244.8

[M+Na]+

565.45912

253.2

[M-H]-

541.46262

231.4

[M+NH4]+

560.50372

247.2

[M+K]+

581.43306

252.6

[M+H-H2O]+

525.46716

245.4

[M+HCOO]-

587.46810

253.9

[M+CH3COO]-

601.48375

254.4

[M+Na-2H]-

563.44457

231.3

[M]+

542.46935

244.6

[M]-

542.47045

244.6

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

Linoleic anhydride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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