PubChemLite - 3-hydroxyarachidonoylcarnitine (C27H46NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)21-27(32)33-25(22-26(30)31)23-28(2,3)4/h9-10,12-13,15-16,18-19,24-25,29H,5-8,11,14,17,20-23H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-

InChIKey

OWZBCUNEIOMYKW-SNPVRQPZSA-O

Compound name

[3-carboxy-2-[(5Z,8Z,11Z,14Z)-3-hydroxyicosa-5,8,11,14-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]+	465.34488	220.4
[M+Na]+	487.32682	228.7
[M-H]-	463.33032	219.1
[M+NH4]+	482.37142	225.2
[M+K]+	503.30076	224.3
[M+H-H2O]+	447.33486	215.0
[M+HCOO]-	509.33580	228.5
[M+CH3COO]-	523.35145	228.9
[M+Na-2H]-	485.31227	210.1
[M]+	464.33705	217.4
[M]-	464.33815	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.34488

220.4

[M+Na]+

487.32682

228.7

[M-H]-

463.33032

219.1

[M+NH4]+

482.37142

225.2

[M+K]+

503.30076

224.3

[M+H-H2O]+

447.33486

215.0

[M+HCOO]-

509.33580

228.5

[M+CH3COO]-

523.35145

228.9

[M+Na-2H]-

485.31227

210.1

[M]+

464.33705

217.4

[M]-

464.33815

217.4

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

3-hydroxyarachidonoylcarnitine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe