PubChemLite - Resolvin e3 (C20H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-12,14,16,18-19,21-22H,2,4,7,13,15,17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,12-10+,16-14+/t18-,19?/m0/s1

InChIKey

WYCMUVNNXSREQB-AZOGICFMSA-N

Compound name

(5Z,8Z,11Z,13E,15E,18S)-17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic 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]+	335.22170	188.6
[M+Na]+	357.20364	193.1
[M+NH4]+	352.24824	187.5
[M+K]+	373.17758	187.7
[M-H]-	333.20714	182.7
[M+Na-2H]-	355.18909	184.6
[M]+	334.21387	186.7
[M]-	334.21497	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

188.6

[M+Na]+

357.20364

193.1

[M+NH4]+

352.24824

187.5

[M+K]+

373.17758

187.7

[M-H]-

333.20714

182.7

[M+Na-2H]-

355.18909

184.6

[M]+

334.21387

186.7

[M]-

334.21497

186.7

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

Resolvin e3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe