PubChemLite - Fahfa(22:6(4z,7z,10z,13z,16z,19z)/13-o-18:2(9z,11e)) (C40H62O4)

Structural Information

Molecular Formula

SMILES

CCCCCC(/C=C/C=C\CCCCCCCC(=O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C40H62O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-33-37-40(43)44-38(34-30-6-4-2)35-31-27-24-21-20-22-25-28-32-36-39(41)42/h5,7,9-10,12-13,15-16,18-19,24,26-27,29,31,35,38H,3-4,6,8,11,14,17,20-23,25,28,30,32-34,36-37H2,1-2H3,(H,41,42)/b7-5-,10-9-,13-12-,16-15-,19-18-,27-24-,29-26-,35-31+

InChIKey

LNYAZDYWZJMASB-DHOIVBRASA-N

Compound name

(9Z,11E)-13-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadeca-9,11-dienoic 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]+	607.47208	250.6
[M+Na]+	629.45402	259.8
[M-H]-	605.45752	240.8
[M+NH4]+	624.49862	254.4
[M+K]+	645.42796	259.5
[M+H-H2O]+	589.46206	250.6
[M+HCOO]-	651.46300	257.7
[M+CH3COO]-	665.47865	261.1
[M+Na-2H]-	627.43947	237.1
[M]+	606.46425	248.4
[M]-	606.46535	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.47208

250.6

[M+Na]+

629.45402

259.8

[M-H]-

605.45752

240.8

[M+NH4]+

624.49862

254.4

[M+K]+

645.42796

259.5

[M+H-H2O]+

589.46206

250.6

[M+HCOO]-

651.46300

257.7

[M+CH3COO]-

665.47865

261.1

[M+Na-2H]-

627.43947

237.1

[M]+

606.46425

248.4

[M]-

606.46535

248.4

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

Fahfa(22:6(4z,7z,10z,13z,16z,19z)/13-o-18:2(9z,11e))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe