PubChemLite - Fahfa(22:6(4z,7z,10z,13z,16z,19z)/14-o-22:6(4z,7z,10z,13z,16z,19z)) (C44H62O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C/C=C\C/C=C\CC)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O

InChI

InChI=1S/C44H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-26-29-33-37-41-44(47)48-42(38-34-30-10-8-6-4-2)39-35-31-27-24-22-23-25-28-32-36-40-43(45)46/h5-8,11-12,14-15,17-18,20-23,27-35,39,42H,3-4,9-10,13,16,19,24-26,36-38,40-41H2,1-2H3,(H,45,46)/b7-5-,8-6-,12-11-,15-14-,18-17-,21-20-,23-22-,31-27-,32-28-,33-29-,34-30-,39-35+

InChIKey

RPHQLMFTHOYRFA-HOPRKMSTSA-N

Compound name

(4Z,7Z,10Z,12E,16Z,19Z)-14-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosa-4,7,10,12,16,19-hexaenoic 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]+	655.47208	257.6
[M+Na]+	677.45402	268.5
[M-H]-	653.45752	249.6
[M+NH4]+	672.49862	262.7
[M+K]+	693.42796	267.9
[M+H-H2O]+	637.46206	257.3
[M+HCOO]-	699.46300	266.5
[M+CH3COO]-	713.47865	267.4
[M+Na-2H]-	675.43947	244.3
[M]+	654.46425	254.6
[M]-	654.46535	254.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.47208

257.6

[M+Na]+

677.45402

268.5

[M-H]-

653.45752

249.6

[M+NH4]+

672.49862

262.7

[M+K]+

693.42796

267.9

[M+H-H2O]+

637.46206

257.3

[M+HCOO]-

699.46300

266.5

[M+CH3COO]-

713.47865

267.4

[M+Na-2H]-

675.43947

244.3

[M]+

654.46425

254.6

[M]-

654.46535

254.6

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)/14-o-22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe