PubChemLite - Gamma-linolenoyl carnitine (C25H44NO4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C

InChI

InChI=1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,15-16,23H,5-8,11,14,17-22H2,1-4H3/p+1/b10-9-,13-12-,16-15-/t23-/m0/s1

InChIKey

YCINYVPLUUGAJO-BAHSRKMSSA-O

Compound name

[(2S)-3-carboxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl]-trimethylazanium

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]+	423.33431	216.4
[M+Na]+	445.31625	225.6
[M-H]-	421.31975	213.3
[M+NH4]+	440.36085	220.9
[M+K]+	461.29019	220.2
[M+H-H2O]+	405.32429	211.6
[M+HCOO]-	467.32523	228.5
[M+CH3COO]-	481.34088	224.6
[M+Na-2H]-	443.30170	206.8
[M]+	422.32648	215.1
[M]-	422.32758	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.33431

216.4

[M+Na]+

445.31625

225.6

[M-H]-

421.31975

213.3

[M+NH4]+

440.36085

220.9

[M+K]+

461.29019

220.2

[M+H-H2O]+

405.32429

211.6

[M+HCOO]-

467.32523

228.5

[M+CH3COO]-

481.34088

224.6

[M+Na-2H]-

443.30170

206.8

[M]+

422.32648

215.1

[M]-

422.32758

215.1

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

Gamma-linolenoyl carnitine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe