(7z,10z,13z,16z)-docosatetraenoylcarnitine (C29H50NO4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C

InChI

InChI=1S/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h9-10,12-13,15-16,18-19,27H,5-8,11,14,17,20-26H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-

InChIKey

OLORTLVEDIELGC-SNPVRQPZSA-O

Compound name

[3-carboxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]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]+	477.381276	228.6
[M+Na]+	499.363218	237.6
[M-H]-	475.366724	224.9
[M+NH4]+	494.407823	233.3
[M+K]+	515.337158	233.5
[M+H-H2O]+	459.371260	223.3
[M+HCOO]-	521.372201	240.0
[M+CH3COO]-	535.387851	234.7
[M+Na-2H]-	497.348666	217.7
[M]+	476.37345142	226.6
[M]-	476.37454858	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.381276

228.6

[M+Na]+

499.363218

237.6

[M-H]-

475.366724

224.9

[M+NH4]+

494.407823

233.3

[M+K]+

515.337158

233.5

[M+H-H2O]+

459.371260

223.3

[M+HCOO]-

521.372201

240.0

[M+CH3COO]-

535.387851

234.7

[M+Na-2H]-

497.348666

217.7

[M]+

476.37345142

226.6

[M]-

476.37454858

226.6

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

(7z,10z,13z,16z)-docosatetraenoylcarnitine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe