PubChemLite - O-arachidonoylcarnitine (C27H46NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,15-16,18-19,25H,5-8,11,14,17,20-24H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-

InChIKey

RBFQHRALHSUPIA-SNPVRQPZSA-O

Compound name

[3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-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]+	449.34996	221.5
[M+Na]+	471.33190	230.8
[M-H]-	447.33540	218.5
[M+NH4]+	466.37650	226.2
[M+K]+	487.30584	225.9
[M+H-H2O]+	431.33994	216.5
[M+HCOO]-	493.34088	233.6
[M+CH3COO]-	507.35653	228.9
[M+Na-2H]-	469.31735	211.5
[M]+	448.34213	219.7
[M]-	448.34323	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.34996

221.5

[M+Na]+

471.33190

230.8

[M-H]-

447.33540

218.5

[M+NH4]+

466.37650

226.2

[M+K]+

487.30584

225.9

[M+H-H2O]+

431.33994

216.5

[M+HCOO]-

493.34088

233.6

[M+CH3COO]-

507.35653

228.9

[M+Na-2H]-

469.31735

211.5

[M]+

448.34213

219.7

[M]-

448.34323

219.7

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

O-arachidonoylcarnitine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe