PubChemLite - N-docosahexaenoyl gaba (C26H39NO3)

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)NCCCC(=O)O

InChI

InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-24-21-23-26(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-24H2,1H3,(H,27,28)(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

HZMSBMNSIHSLPJ-KUBAVDMBSA-N

Compound name

4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]butanoic 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]+	414.30028	211.0
[M+Na]+	436.28222	210.9
[M-H]-	412.28572	206.6
[M+NH4]+	431.32682	213.8
[M+K]+	452.25616	202.2
[M+H-H2O]+	396.29026	203.1
[M+HCOO]-	458.29120	224.4
[M+CH3COO]-	472.30685	225.8
[M+Na-2H]-	434.26767	205.2
[M]+	413.29245	213.9
[M]-	413.29355	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.30028

211.0

[M+Na]+

436.28222

210.9

[M-H]-

412.28572

206.6

[M+NH4]+

431.32682

213.8

[M+K]+

452.25616

202.2

[M+H-H2O]+

396.29026

203.1

[M+HCOO]-

458.29120

224.4

[M+CH3COO]-

472.30685

225.8

[M+Na-2H]-

434.26767

205.2

[M]+

413.29245

213.9

[M]-

413.29355

213.9

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

N-docosahexaenoyl gaba

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe