PubChemLite - Maresin 1 (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC(=O)O)O)O

InChI

InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1

InChIKey

HLHYXXBCQOUTGK-FHCQLJOMSA-N

Compound name

(4Z,7R,8E,10E,12Z,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic 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]+	361.23735	196.2
[M+Na]+	383.21929	200.3
[M+NH4]+	378.26389	191.8
[M+K]+	399.19323	193.6
[M-H]-	359.22279	186.5
[M+Na-2H]-	381.20474	191.6
[M]+	360.22952	194.1
[M]-	360.23062	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.23735

196.2

[M+Na]+

383.21929

200.3

[M+NH4]+

378.26389

191.8

[M+K]+

399.19323

193.6

[M-H]-

359.22279

186.5

[M+Na-2H]-

381.20474

191.6

[M]+

360.22952

194.1

[M]-

360.23062

194.1

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

Maresin 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe